(2S)-6-amino-2-[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]amino]hexanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-6-amino-2-[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]amino]hexanoic acid (PubChem CID 165413197) has the molecular formula C97H141N25O24S3 and a molecular weight of 2137.55 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)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]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)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]amino]hexanoic acid
PubChem CID	165413197
Molecular Formula	C97H141N25O24S3
Molecular Weight	2137.55 g/mol
Exact Mass	2135.97
IUPAC Name	(2S)-6-amino-2-[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]amino]hexanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)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](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChI	InChI=1S/C97H141N25O24S3/c1-53(124)78-93(142)116-69(45-57-27-11-6-12-28-57)88(137)121-79(54(2)125)94(143)117-72(50-123)89(138)118-73(91(140)111-66(96(145)146)33-17-20-39-100)51-148-149-52-74(119-92(141)75-35-22-41-122(75)95(144)65(36-42-147-3)110-81(130)64(34-21-40-105-97(103)104)107-80(129)60(101)47-77(127)128)90(139)109-62(31-15-18-37-98)82(131)115-71(48-76(102)126)87(136)113-67(43-55-23-7-4-8-24-55)84(133)112-68(44-56-25-9-5-10-26-56)85(134)114-70(46-58-49-106-61-30-14-13-29-59(58)61)86(135)108-63(83(132)120-78)32-16-19-38-99/h4-14,23-30,49,53-54,60,62-75,78-79,106,123-125H,15-22,31-48,50-52,98-101H2,1-3H3,(H2,102,126)(H,107,129)(H,108,135)(H,109,139)(H,110,130)(H,111,140)(H,112,133)(H,113,136)(H,114,134)(H,115,131)(H,116,142)(H,117,143)(H,118,138)(H,119,141)(H,120,132)(H,121,137)(H,127,128)(H,145,146)(H4,103,104,105)/t53-,54-,60+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,78+,79+/m1/s1
InChIKey	DGGHOVSLLGWUQH-KVAZCJFUSA-N
XLogP	-5.98
TPSA	816.96 Å²
H-Bond Donors	29
H-Bond Acceptors	30
Rotatable Bonds	44
Heavy Atoms	149
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2137.55
LogP ≤ 5	-5.98
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	30

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'}

Analyze (2S)-6-amino-2-[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-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,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]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)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]amino]hexanoic acid (CID 165413197) is (2S)-6-amino-2-[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]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)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]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)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]amino]hexanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)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](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O.

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)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]amino]hexanoic acid?

The InChIKey is DGGHOVSLLGWUQH-KVAZCJFUSA-N. The full InChI is InChI=1S/C97H141N25O24S3/c1-53(124)78-93(142)116-69(45-57-27-11-6-12-28-57)88(137)121-79(54(2)125)94(143)117-72(50-123)89(138)118-73(91(140)111-66(96(145)146)33-17-20-39-100)51-148-149-52-74(119-92(141)75-35-22-41-122(75)95(144)65(36-42-147-3)110-81(130)64(34-21-40-105-97(103)104)107-80(129)60(101)47-77(127)128)90(139)109-62(31-15-18-37-98)82(131)115-71(48-76(102)126)87(136)113-67(43-55-23-7-4-8-24-55)84(133)112-68(44-56-25-9-5-10-26-56)85(134)114-70(46-58-49-106-61-30-14-13-29-59(58)61)86(135)108-63(83(132)120-78)32-16-19-38-99/h4-14,23-30,49,53-54,60,62-75,78-79,106,123-125H,15-22,31-48,50-52,98-101H2,1-3H3,(H2,102,126)(H,107,129)(H,108,135)(H,109,139)(H,110,130)(H,111,140)(H,112,133)(H,113,136)(H,114,134)(H,115,131)(H,116,142)(H,117,143)(H,118,138)(H,119,141)(H,120,132)(H,121,137)(H,127,128)(H,145,146)(H4,103,104,105)/t53-,54-,60+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,78+,79+/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)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]amino]hexanoic acid?

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)-37-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]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-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 165413197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).