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

C81H113N19O19S2 — CID 44565227

IUPAC(2S)-6-amino-2-[[(4R,7S,10S,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid
SMILESC[C@@H](O)[C@@H]1NC(=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)[C@@H]2CCCN2)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=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
InChIKeyDDRPLNQJNRBRNY-PABCYERMSA-N
MW1721.04 g/mol
LogP-4.40
Rot. Bonds30

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

(2S)-6-amino-2-[[(4R,7S,10S,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid (PubChem CID 44565227) 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,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(4R,7S,10S,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid
PubChem CID44565227
Molecular FormulaC81H113N19O19S2
Molecular Weight1721.04 g/mol
Exact Mass1719.79
IUPAC Name(2S)-6-amino-2-[[(4R,7S,10S,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid
SMILESC[C@@H](O)[C@@H]1NC(=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)[C@@H]2CCCN2)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=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
InChIKeyDDRPLNQJNRBRNY-PABCYERMSA-N
XLogP-4.40
TPSA625.26 Ų
H-Bond Donors23
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001721.04
LogP ≤ 5-4.40
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(4R,7S,10S,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(4R,7S,10S,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid (CID 44565227) is (2S)-6-amino-2-[[(4R,7S,10S,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(4R,7S,10S,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(4R,7S,10S,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid is C[C@@H](O)[C@@H]1NC(=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)[C@@H]2CCCN2)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2S)-6-amino-2-[[(4R,7S,10S,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid?
The InChIKey is DDRPLNQJNRBRNY-PABCYERMSA-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,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(4R,7S,10S,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid has a molecular weight of 1721.04 g/mol, XLogP of -4.40, 30 rotatable bonds, 23 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(4R,7S,10S,13R,16S,19R,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 44565227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).