(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C32H57N9O12S — CID 91200074

IUPAC(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@@H](C=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO
InChIInChI=1S/C32H57N9O12S/c1-17(2)12-22(40-31(52)23(13-26(46)47)39-27(48)19(34)15-43)30(51)41-24(16-44)32(53)37-20(6-4-5-10-33)29(50)38-21(7-8-25(35)45)28(49)36-18(14-42)9-11-54-3/h14,17-24,43-44H,4-13,15-16,33-34H2,1-3H3,(H2,35,45)(H,36,49)(H,37,53)(H,38,50)(H,39,48)(H,40,52)(H,41,51)(H,46,47)/t18-,19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyJMNXMSUHLJQYTI-LQDRYOBXSA-N
MW791.93 g/mol
LogP-4.93
Rot. Bonds29

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 91200074) has the molecular formula C32H57N9O12S and a molecular weight of 791.93 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
PubChem CID91200074
Molecular FormulaC32H57N9O12S
Molecular Weight791.93 g/mol
Exact Mass791.38
IUPAC Name(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@@H](C=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO
InChIInChI=1S/C32H57N9O12S/c1-17(2)12-22(40-31(52)23(13-26(46)47)39-27(48)19(34)15-43)30(51)41-24(16-44)32(53)37-20(6-4-5-10-33)29(50)38-21(7-8-25(35)45)28(49)36-18(14-42)9-11-54-3/h14,17-24,43-44H,4-13,15-16,33-34H2,1-3H3,(H2,35,45)(H,36,49)(H,37,53)(H,38,50)(H,39,48)(H,40,52)(H,41,51)(H,46,47)/t18-,19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyJMNXMSUHLJQYTI-LQDRYOBXSA-N
XLogP-4.93
TPSA364.56 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.93
LogP ≤ 5-4.93
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 86277914
5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18615517
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 11557220
(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 175744630
2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18741634
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]pentanedioic acid
CID 175763466
(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 57382104
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18481866
5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18299046
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 46940339
(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 175971135
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18299449

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 91200074) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is CSCC[C@@H](C=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO.
What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is JMNXMSUHLJQYTI-LQDRYOBXSA-N. The full InChI is InChI=1S/C32H57N9O12S/c1-17(2)12-22(40-31(52)23(13-26(46)47)39-27(48)19(34)15-43)30(51)41-24(16-44)32(53)37-20(6-4-5-10-33)29(50)38-21(7-8-25(35)45)28(49)36-18(14-42)9-11-54-3/h14,17-24,43-44H,4-13,15-16,33-34H2,1-3H3,(H2,35,45)(H,36,49)(H,37,53)(H,38,50)(H,39,48)(H,40,52)(H,41,51)(H,46,47)/t18-,19-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 791.93 g/mol, XLogP of -4.93, 29 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91200074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).