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)

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CAS
98474-59-0
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Catalog Number

ACM98474590

Product 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)

Structure

CAS

98474-59-0

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.