(4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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

C82H108N18O20S2 — CID 90680050

About (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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

(4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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 90680050) has the molecular formula C82H108N18O20S2 and a molecular weight of 1730.01 g/mol. Its IUPAC name is (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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: (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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: 90680050
• Molecular Formula: C82H108N18O20S2
• Molecular Weight: 1730.01 g/mol
• Exact Mass: 1728.74
• IUPAC Name: (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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: C[C@@H](O)[C@@H]1NC(=O)[C@H](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@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C82H108N18O20S2/c1-45(102)68-80(117)96-60(37-49-22-10-5-11-23-49)77(114)100-69(46(2)103)81(118)97-63(42-101)78(115)98-65(82(119)120)44-122-121-43-64(89-67(106)41-88-70(107)54(85)34-50-28-30-52(104)31-29-50)79(116)91-56(26-14-16-32-83)71(108)95-62(39-66(86)105)76(113)93-58(35-47-18-6-3-7-19-47)73(110)92-59(36-48-20-8-4-9-21-48)74(111)94-61(38-51-40-87-55-25-13-12-24-53(51)55)75(112)90-57(72(109)99-68)27-15-17-33-84/h3-13,18-25,28-31,40,45-46,54,56-65,68-69,87,101-104H,14-17,26-27,32-39,41-44,83-85H2,1-2H3,(H2,86,105)(H,88,107)(H,89,106)(H,90,112)(H,91,116)(H,92,110)(H,93,113)(H,94,111)(H,95,108)(H,96,117)(H,97,118)(H,98,115)(H,99,109)(H,100,114)(H,119,120)/t45-,46-,54+,56+,57+,58+,59+,60+,61-,62+,63+,64+,65+,68+,69+/m1/s1
• InChIKey: HTAVEOUQMYLKNB-MGDXLUOQSA-N
• XLogP: -3.99
• TPSA: 633.46 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.01
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	24

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 (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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 (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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 90680050) is (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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 (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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 (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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 C[C@@H](O)[C@@H]1NC(=O)[C@H](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@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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 HTAVEOUQMYLKNB-MGDXLUOQSA-N. The full InChI is InChI=1S/C82H108N18O20S2/c1-45(102)68-80(117)96-60(37-49-22-10-5-11-23-49)77(114)100-69(46(2)103)81(118)97-63(42-101)78(115)98-65(82(119)120)44-122-121-43-64(89-67(106)41-88-70(107)54(85)34-50-28-30-52(104)31-29-50)79(116)91-56(26-14-16-32-83)71(108)95-62(39-66(86)105)76(113)93-58(35-47-18-6-3-7-19-47)73(110)92-59(36-48-20-8-4-9-21-48)74(111)94-61(38-51-40-87-55-25-13-12-24-53(51)55)75(112)90-57(72(109)99-68)27-15-17-33-84/h3-13,18-25,28-31,40,45-46,54,56-65,68-69,87,101-104H,14-17,26-27,32-39,41-44,83-85H2,1-2H3,(H2,86,105)(H,88,107)(H,89,106)(H,90,112)(H,91,116)(H,92,110)(H,93,113)(H,94,111)(H,95,108)(H,96,117)(H,97,118)(H,98,115)(H,99,109)(H,100,114)(H,119,120)/t45-,46-,54+,56+,57+,58+,59+,60+,61-,62+,63+,64+,65+,68+,69+/m1/s1.

What are the key properties of (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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?

(4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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 1730.01 g/mol, XLogP of -3.99, 28 rotatable bonds, 23 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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 90680050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).