3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid

C38H48N6O9 — CID 58789813

IUPAC3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(N)CNC(=O)c1ccccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C38H48N6O9/c1-21(2)17-29(43-36(50)31(22(3)4)44-34(48)27(39)20-40-33(47)26-15-8-9-16-30(26)45)35(49)42-28(18-23-11-6-5-7-12-23)32(46)37(51)41-25-14-10-13-24(19-25)38(52)53/h5-16,19,21-22,27-29,31-32,45-46H,17-18,20,39H2,1-4H3,(H,40,47)(H,41,51)(H,42,49)(H,43,50)(H,44,48)(H,52,53)/t27?,28-,29-,31-,32+/m0/s1
InChIKeyJUHFHMHISPGCAP-WPCCPTHASA-N
MW732.84 g/mol
LogP1.55
Rot. Bonds18

About 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid

3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid (PubChem CID 58789813) has the molecular formula C38H48N6O9 and a molecular weight of 732.84 g/mol. Its IUPAC name is 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid
PubChem CID58789813
Molecular FormulaC38H48N6O9
Molecular Weight732.84 g/mol
Exact Mass732.35
IUPAC Name3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(N)CNC(=O)c1ccccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C38H48N6O9/c1-21(2)17-29(43-36(50)31(22(3)4)44-34(48)27(39)20-40-33(47)26-15-8-9-16-30(26)45)35(49)42-28(18-23-11-6-5-7-12-23)32(46)37(51)41-25-14-10-13-24(19-25)38(52)53/h5-16,19,21-22,27-29,31-32,45-46H,17-18,20,39H2,1-4H3,(H,40,47)(H,41,51)(H,42,49)(H,43,50)(H,44,48)(H,52,53)/t27?,28-,29-,31-,32+/m0/s1
InChIKeyJUHFHMHISPGCAP-WPCCPTHASA-N
XLogP1.55
TPSA249.28 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.84
LogP ≤ 51.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid
CID 58789798
3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid
CID 163514949
3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid
CID 89411784
5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid
CID 58789862
3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid
CID 163518740
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide
CID 56678615
3-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2H-tetrazole-5-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]benzoic acid
CID 53323445
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide
CID 46887643
methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 101046081
4-amino-5-[[1-[[1-[[4-[[3-carboxy-1-[[1-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 75014627
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 10282887
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10304825

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid?
The IUPAC name of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid (CID 58789813) is 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(N)CNC(=O)c1ccccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid?
The InChIKey is JUHFHMHISPGCAP-WPCCPTHASA-N. The full InChI is InChI=1S/C38H48N6O9/c1-21(2)17-29(43-36(50)31(22(3)4)44-34(48)27(39)20-40-33(47)26-15-8-9-16-30(26)45)35(49)42-28(18-23-11-6-5-7-12-23)32(46)37(51)41-25-14-10-13-24(19-25)38(52)53/h5-16,19,21-22,27-29,31-32,45-46H,17-18,20,39H2,1-4H3,(H,40,47)(H,41,51)(H,42,49)(H,43,50)(H,44,48)(H,52,53)/t27?,28-,29-,31-,32+/m0/s1.
What are the key properties of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid?
3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid has a molecular weight of 732.84 g/mol, XLogP of 1.55, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid is sourced from PubChem (CID 58789813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).