(3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid

C106H134N20O27S4 — CID 157413933

About (3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid

(3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 157413933) has the molecular formula C106H134N20O27S4 and a molecular weight of 2248.62 g/mol. Its IUPAC name is (3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 157413933
• Molecular Formula: C106H134N20O27S4
• Molecular Weight: 2248.62 g/mol
• Exact Mass: 2246.86
• IUPAC Name: (3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: Cc1cc(-c2ccc(NC(=O)[C@@H](CCCCNC(=O)CCN3C(=O)CC(SCCC(=O)N[C@H](Cc4ccccc4)C(=O)N[C@H]4CSSCC(C(=O)NC(C(=O)O)[C@@H](C)O)CC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5ccccc5)NC4=O)C3=O)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)ccc(N)c2c1O
• InChI: InChI=1S/C106H134N20O27S4/c1-61-47-67(68-26-30-75(62(2)48-68)120-121-77-31-27-72-86(157(151,152)153)32-28-73(108)94(72)97(77)140)25-29-74(61)113-99(142)78(111-89(132)55-122-38-40-123(56-91(134)135)42-44-125(58-93(138)139)45-43-124(41-39-122)57-92(136)137)24-14-16-36-109-87(130)33-37-126-90(133)53-85(105(126)148)154-46-34-88(131)112-80(49-65-17-7-5-8-18-65)101(144)117-83-60-156-155-59-70(98(141)119-96(64(4)128)106(149)150)52-84(129)95(63(3)127)118-100(143)79(23-13-15-35-107)114-103(146)82(51-69-54-110-76-22-12-11-21-71(69)76)116-102(145)81(115-104(83)147)50-66-19-9-6-10-20-66/h5-12,17-22,25-32,47-48,54,63-64,70,78-83,85,95-96,110,127-128,140H,13-16,23-24,33-46,49-53,55-60,107-108H2,1-4H3,(H,109,130)(H,111,132)(H,112,131)(H,113,142)(H,114,146)(H,115,147)(H,116,145)(H,117,144)(H,118,143)(H,119,141)(H,134,135)(H,136,137)(H,138,139)(H,149,150)(H,151,152,153)/b121-120+/t63-,64-,70?,78-,79+,80-,81+,82-,83+,85?,95+,96?/m1/s1
• InChIKey: XNNQGKOHCCZDMV-AJFZWMORSA-N
• XLogP: 3.45
• TPSA: 715.22 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2248.62
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid (CID 157413933) is (3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid is Cc1cc(-c2ccc(NC(=O)[C@@H](CCCCNC(=O)CCN3C(=O)CC(SCCC(=O)N[C@H](Cc4ccccc4)C(=O)N[C@H]4CSSCC(C(=O)NC(C(=O)O)[C@@H](C)O)CC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5ccccc5)NC4=O)C3=O)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)ccc(N)c2c1O.

What is the InChIKey of (3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid?

The InChIKey is XNNQGKOHCCZDMV-AJFZWMORSA-N. The full InChI is InChI=1S/C106H134N20O27S4/c1-61-47-67(68-26-30-75(62(2)48-68)120-121-77-31-27-72-86(157(151,152)153)32-28-73(108)94(72)97(77)140)25-29-74(61)113-99(142)78(111-89(132)55-122-38-40-123(56-91(134)135)42-44-125(58-93(138)139)45-43-124(41-39-122)57-92(136)137)24-14-16-36-109-87(130)33-37-126-90(133)53-85(105(126)148)154-46-34-88(131)112-80(49-65-17-7-5-8-18-65)101(144)117-83-60-156-155-59-70(98(141)119-96(64(4)128)106(149)150)52-84(129)95(63(3)127)118-100(143)79(23-13-15-35-107)114-103(146)82(51-69-54-110-76-22-12-11-21-71(69)76)116-102(145)81(115-104(83)147)50-66-19-9-6-10-20-66/h5-12,17-22,25-32,47-48,54,63-64,70,78-83,85,95-96,110,127-128,140H,13-16,23-24,33-46,49-53,55-60,107-108H2,1-4H3,(H,109,130)(H,111,132)(H,112,131)(H,113,142)(H,114,146)(H,115,147)(H,116,145)(H,117,144)(H,118,143)(H,119,141)(H,134,135)(H,136,137)(H,138,139)(H,149,150)(H,151,152,153)/b121-120+/t63-,64-,70?,78-,79+,80-,81+,82-,83+,85?,95+,96?/m1/s1.

What are the key properties of (3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid?

(3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 2248.62 g/mol, XLogP of 3.45, 45 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[[(4R,7S,10R,13S,16S)-13-(4-aminobutyl)-4-[[(2R)-2-[3-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-7-benzyl-16-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 157413933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).