L-Asparagine,l-tyrosylglycyl-L-seryl-L-Leucyl-L-prolyl-L-glutaminyl-L-Lysyl-L-seryl-L-glutaminyl-L-arginyl-L-seryl-L-glutaminyl-l-a-aspartyl-l-a-glutamyl-(9ci)

Name: L-Asparagine,l-tyrosylglycyl-L-seryl-L-Leucyl-L-prolyl-L-glutaminyl-L-Lysyl-L-seryl-L-glutaminyl-L-arginyl-L-seryl-L-glutaminyl-l-a-aspartyl-l-a-glutamyl-(9ci)
SKU: ACM98474590
Rating: 5 (1 reviews)

CAS

98474-59-0

Catalog Number

ACM98474590

Category

Other Products

Molecular Weight

1730.83

Molecular Formula

C₇₁H₁₁₃N₂₃O₂₈

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Specification

Synonyms

MYELIN BASIC PROTEIN MBP (68-82),GUINEA PIG; MYELIN BASIC PROTEIN FRAGMENT 68-82 GUINEA PIG; myelin basic protein guinea pig fragment 68-82; MYELIN BASIC PROTEIN (68-82),GUINEA PIG; MYELIN BASIC PROTEIN,FRAGMENT 68-82; DES[GLY77,HIS78]-MYELIN BASIC PROTEI

IUPAC Name

TYR-GLY-SER-LEU-PRO-GLN-LYS-SER-GLN-ARG-SER-GLN-ASP-GLU-ASN

Canonical SMILES

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N

InChI Key

ROVJYNCPHLNVSO-OXKPGLRSSA-N

Exact Mass

1735.81000

WGK Germany

What is the molecular formula of the compound in the reference?

The molecular formula of the compound is C71H113N23O28.

What is the molecular weight of the compound?

The molecular weight of the compound is 1736.8 g/mol.

When was the compound created and modified?

The compound was created on June 2, 2013, and last modified on December 30, 2023.

What is the IUPAC name of the compound?

The IUPAC name of the compound is (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C71H113N23O28/c1-33(2)25-44(90-65(116)46(30-95)82-54(103)29-81-57(108)36(73)26-34-10-12-35(98)13-11-34)69(120)94-24-6-9-49(94)68(119)88-41(16-20-52(76)101)61(112)83-37(7-3-4-22-72)58(109)92-47(31-96)66(117)86-39(14-18-50(74)99)60(111)84-38(8-5-23-80-71(78)79)59(110)93-48(32-97)67(118)87-40(15-19-51(75)100)62(113)89-43(28-56(106)107)64(115)85-42(17-21-55(104)105)63(114)91-45(70(121)122)27-53(77)102/h10-13,33,36-49,95-98H,3-9,14-32,72-73H2,1-2H3,(H2,74,99)(H2,75,100)(H2,76,101)(H2,77,102)(H,81,108)(H,82,103)(H,83,112)(H,84,111)(H,85,115)(H,86,117)(H,87,118)(H,88,119)(H,89,113)(H,90,116)(H,91,114)(H,92,109)(H,93,110)(H,104,105)(H,106,107)(H,121,122)(H4,78,79,80)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1.

What is the InChIKey of the compound?

The InChIKey of the compound is ROVJYNCPHLNVSO-OXKPGLRSSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N.

What is the isomeric SMILES of the compound?

The isomeric SMILES of the compound is CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N.

How many hydrogen bond donor counts does the compound have?

The compound has 29 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does the compound have?

The compound has 31 hydrogen bond acceptor counts.