(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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

C76H104N18O20S2 — CID 90680048

About (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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 90680048) has the molecular formula C76H104N18O20S2 and a molecular weight of 1653.91 g/mol. Its IUPAC name is (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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: 90680048
• Molecular Formula: C76H104N18O20S2
• Molecular Weight: 1653.91 g/mol
• Exact Mass: 1652.71
• IUPAC Name: (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=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](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C76H104N18O20S2/c1-40(79)64(101)82-36-61(100)83-58-38-115-116-39-59(76(113)114)92-72(109)57(37-95)91-75(112)63(42(3)97)94-71(108)54(31-44-18-8-5-9-19-44)90-74(111)62(41(2)96)93-66(103)51(23-13-15-29-78)84-69(106)55(33-46-35-81-49-21-11-10-20-48(46)49)88-68(105)53(32-45-24-26-47(98)27-25-45)86-67(104)52(30-43-16-6-4-7-17-43)87-70(107)56(34-60(80)99)89-65(102)50(85-73(58)110)22-12-14-28-77/h4-11,16-21,24-27,35,40-42,50-59,62-63,81,95-98H,12-15,22-23,28-34,36-39,77-79H2,1-3H3,(H2,80,99)(H,82,101)(H,83,100)(H,84,106)(H,85,110)(H,86,104)(H,87,107)(H,88,105)(H,89,102)(H,90,111)(H,91,112)(H,92,109)(H,93,103)(H,94,108)(H,113,114)/t40-,41+,42+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
• InChIKey: KDOVRIWRVBJVFH-XEKBYUQMSA-N
• XLogP: -5.21
• TPSA: 633.46 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1653.91
LogP ≤ 5	-5.21
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,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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 90680048) is (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=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](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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 KDOVRIWRVBJVFH-XEKBYUQMSA-N. The full InChI is InChI=1S/C76H104N18O20S2/c1-40(79)64(101)82-36-61(100)83-58-38-115-116-39-59(76(113)114)92-72(109)57(37-95)91-75(112)63(42(3)97)94-71(108)54(31-44-18-8-5-9-19-44)90-74(111)62(41(2)96)93-66(103)51(23-13-15-29-78)84-69(106)55(33-46-35-81-49-21-11-10-20-48(46)49)88-68(105)53(32-45-24-26-47(98)27-25-45)86-67(104)52(30-43-16-6-4-7-17-43)87-70(107)56(34-60(80)99)89-65(102)50(85-73(58)110)22-12-14-28-77/h4-11,16-21,24-27,35,40-42,50-59,62-63,81,95-98H,12-15,22-23,28-34,36-39,77-79H2,1-3H3,(H2,80,99)(H,82,101)(H,83,100)(H,84,106)(H,85,110)(H,86,104)(H,87,107)(H,88,105)(H,89,102)(H,90,111)(H,91,112)(H,92,109)(H,93,103)(H,94,108)(H,113,114)/t40-,41+,42+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1.

What are the key properties of (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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 1653.91 g/mol, XLogP of -5.21, 26 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,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-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 90680048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).