acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid

C87H117N19O23S2 — CID 155977600

About acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid

acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid (PubChem CID 155977600) has the molecular formula C87H117N19O23S2 and a molecular weight of 1861.14 g/mol. Its IUPAC name is acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid.

Molecular Properties

• Compound Name: acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
• PubChem CID: 155977600
• Molecular Formula: C87H117N19O23S2
• Molecular Weight: 1861.14 g/mol
• Exact Mass: 1859.80
• IUPAC Name: acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
• SMILES: CC(=O)O.C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)C(CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)C(Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)C(CCCCN)NC1=O
• InChI: InChI=1S/C85H113N19O21S2.C2H4O2/c1-46(92-73(112)56(88)35-52-29-31-54(108)32-30-52)72(111)91-42-69(110)93-66-44-126-127-45-67(85(124)125)102-81(120)65(43-105)101-84(123)71(48(3)107)104-80(119)62(38-51-23-11-6-12-24-51)100-83(122)70(47(2)106)103-75(114)59(28-16-18-34-87)94-78(117)63(39-53-41-90-57-26-14-13-25-55(53)57)98-77(116)61(37-50-21-9-5-10-22-50)96-76(115)60(36-49-19-7-4-8-20-49)97-79(118)64(40-68(89)109)99-74(113)58(95-82(66)121)27-15-17-33-86;1-2(3)4/h4-14,19-26,29-32,41,46-48,56,58-67,70-71,90,105-108H,15-18,27-28,33-40,42-45,86-88H2,1-3H3,(H2,89,109)(H,91,111)(H,92,112)(H,93,110)(H,94,117)(H,95,121)(H,96,115)(H,97,118)(H,98,116)(H,99,113)(H,100,122)(H,101,123)(H,102,120)(H,103,114)(H,104,119)(H,124,125);1H3,(H,3,4)/t46-,47+,48+,56-,58?,59-,60?,61-,62?,63-,64-,65?,66-,67-,70-,71-;/m0./s1
• InChIKey: WBHUKWSYBSJVCY-YYLXNSSBSA-N
• XLogP: -4.39
• TPSA: 699.86 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.14
LogP ≤ 5	-4.39
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid?

The IUPAC name of acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid (CID 155977600) is acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid.

What is the SMILES notation for acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid?

The canonical SMILES for acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid is CC(=O)O.C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)C(CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)C(Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)C(CCCCN)NC1=O.

What is the InChIKey of acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid?

The InChIKey is WBHUKWSYBSJVCY-YYLXNSSBSA-N. The full InChI is InChI=1S/C85H113N19O21S2.C2H4O2/c1-46(92-73(112)56(88)35-52-29-31-54(108)32-30-52)72(111)91-42-69(110)93-66-44-126-127-45-67(85(124)125)102-81(120)65(43-105)101-84(123)71(48(3)107)104-80(119)62(38-51-23-11-6-12-24-51)100-83(122)70(47(2)106)103-75(114)59(28-16-18-34-87)94-78(117)63(39-53-41-90-57-26-14-13-25-55(53)57)98-77(116)61(37-50-21-9-5-10-22-50)96-76(115)60(36-49-19-7-4-8-20-49)97-79(118)64(40-68(89)109)99-74(113)58(95-82(66)121)27-15-17-33-86;1-2(3)4/h4-14,19-26,29-32,41,46-48,56,58-67,70-71,90,105-108H,15-18,27-28,33-40,42-45,86-88H2,1-3H3,(H2,89,109)(H,91,111)(H,92,112)(H,93,110)(H,94,117)(H,95,121)(H,96,115)(H,97,118)(H,98,116)(H,99,113)(H,100,122)(H,101,123)(H,102,120)(H,103,114)(H,104,119)(H,124,125);1H3,(H,3,4)/t46-,47+,48+,56-,58?,59-,60?,61-,62?,63-,64-,65?,66-,67-,70-,71-;/m0./s1.

What are the key properties of acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid?

acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid has a molecular weight of 1861.14 g/mol, XLogP of -4.39, 30 rotatable bonds, 25 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(4R,10S,16S,19S,22S,25S,31S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid is sourced from PubChem (CID 155977600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).