(2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid

C81H113N19O19S2 — CID 102119058

About (2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid

(2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid (PubChem CID 102119058) has the molecular formula C81H113N19O19S2 and a molecular weight of 1721.04 g/mol. Its IUPAC name is (2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid
• PubChem CID: 102119058
• Molecular Formula: C81H113N19O19S2
• Molecular Weight: 1721.04 g/mol
• Exact Mass: 1719.79
• IUPAC Name: (2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid
• SMILES: [H]/N=C(\O)C[C@@H]1/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@@H](/N=C(/O)[C@@H]2CCCN2)CSSC[C@@H](/C(O)=N/[C@@H](CCCCN)C(=O)O)/N=C(\O)[C@H](CO)/N=C(/O)[C@H](CO)/N=C(\O)[C@H](Cc2ccccc2)/N=C(/O)[C@H]([C@@H](C)O)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](Cc2c[nH]c3ccccc23)/N=C(/O)[C@H](Cc2ccccc2)/N=C(\O)[C@H](Cc2ccccc2)/N=C/1O
• InChI: InChI=1S/C81H113N19O19S2/c1-46(103)67-80(117)95-59(38-49-24-9-4-10-25-49)73(110)96-62(42-101)76(113)97-63(43-102)77(114)99-65(79(116)90-56(81(118)119)30-15-18-34-84)45-121-120-44-64(98-68(105)53-31-19-35-86-53)78(115)89-54(28-13-16-32-82)69(106)94-61(40-66(85)104)75(112)92-57(36-47-20-5-2-6-21-47)71(108)91-58(37-48-22-7-3-8-23-48)72(109)93-60(39-50-41-87-52-27-12-11-26-51(50)52)74(111)88-55(70(107)100-67)29-14-17-33-83/h2-12,20-27,41,46,53-65,67,86-87,101-103H,13-19,28-40,42-45,82-84H2,1H3,(H2,85,104)(H,88,111)(H,89,115)(H,90,116)(H,91,108)(H,92,112)(H,93,109)(H,94,106)(H,95,117)(H,96,110)(H,97,113)(H,98,105)(H,99,114)(H,100,107)(H,118,119)/t46-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+/m1/s1
• InChIKey: DDRPLNQJNRBRNY-WYYADCIBSA-N
• XLogP: 7.57
• TPSA: 671.62 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1721.04
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid (CID 102119058) is (2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid is [H]/N=C(\O)C[C@@H]1/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@@H](/N=C(/O)[C@@H]2CCCN2)CSSC[C@@H](/C(O)=N/[C@@H](CCCCN)C(=O)O)/N=C(\O)[C@H](CO)/N=C(/O)[C@H](CO)/N=C(\O)[C@H](Cc2ccccc2)/N=C(/O)[C@H]([C@@H](C)O)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](Cc2c[nH]c3ccccc23)/N=C(/O)[C@H](Cc2ccccc2)/N=C(\O)[C@H](Cc2ccccc2)/N=C/1O.

What is the InChIKey of (2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid?

The InChIKey is DDRPLNQJNRBRNY-WYYADCIBSA-N. The full InChI is InChI=1S/C81H113N19O19S2/c1-46(103)67-80(117)95-59(38-49-24-9-4-10-25-49)73(110)96-62(42-101)76(113)97-63(43-102)77(114)99-65(79(116)90-56(81(118)119)30-15-18-34-84)45-121-120-44-64(98-68(105)53-31-19-35-86-53)78(115)89-54(28-13-16-32-82)69(106)94-61(40-66(85)104)75(112)92-57(36-47-20-5-2-6-21-47)71(108)91-58(37-48-22-7-3-8-23-48)72(109)93-60(39-50-41-87-52-27-12-11-26-51(50)52)74(111)88-55(70(107)100-67)29-14-17-33-83/h2-12,20-27,41,46,53-65,67,86-87,101-103H,13-19,28-40,42-45,82-84H2,1H3,(H2,85,104)(H,88,111)(H,89,115)(H,90,116)(H,91,108)(H,92,112)(H,93,109)(H,94,106)(H,95,117)(H,96,110)(H,97,113)(H,98,105)(H,99,114)(H,100,107)(H,118,119)/t46-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid?

(2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid has a molecular weight of 1721.04 g/mol, XLogP of 7.57, 30 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-16-[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7,10-bis(hydroxymethyl)-37-[[hydroxy-[(2S)-pyrrolidin-2-yl]methylidene]amino]-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaen-4-yl]-hydroxymethylidene]amino]hexanoic acid is sourced from PubChem (CID 102119058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).