(3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

C29H32N4O10 — CID 59120995

IUPAC(3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCC(=O)O[C@@H](C)C(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21
InChIInChI=1S/C29H32N4O10/c1-15-9-19(10-16(2)26(15)39)27(40)31-21-12-32(28(41)17(3)43-18(4)35)22-7-5-6-8-23(22)33(29(21)42)13-24(36)30-20(14-34)11-25(37)38/h5-10,14,17,20-21,39H,11-13H2,1-4H3,(H,30,36)(H,31,40)(H,37,38)/t17-,20-,21-/m0/s1
InChIKeyIEHHBDFMWZPAPG-YYWHXJBOSA-N
MW596.59 g/mol
LogP0.60
Rot. Bonds10

About (3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59120995) has the molecular formula C29H32N4O10 and a molecular weight of 596.59 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID59120995
Molecular FormulaC29H32N4O10
Molecular Weight596.59 g/mol
Exact Mass596.21
IUPAC Name(3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCC(=O)O[C@@H](C)C(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21
InChIInChI=1S/C29H32N4O10/c1-15-9-19(10-16(2)26(15)39)27(40)31-21-12-32(28(41)17(3)43-18(4)35)22-7-5-6-8-23(22)33(29(21)42)13-24(36)30-20(14-34)11-25(37)38/h5-10,14,17,20-21,39H,11-13H2,1-4H3,(H,30,36)(H,31,40)(H,37,38)/t17-,20-,21-/m0/s1
InChIKeyIEHHBDFMWZPAPG-YYWHXJBOSA-N
XLogP0.60
TPSA199.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 59120995) is (3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is CC(=O)O[C@@H](C)C(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21.
What is the InChIKey of (3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is IEHHBDFMWZPAPG-YYWHXJBOSA-N. The full InChI is InChI=1S/C29H32N4O10/c1-15-9-19(10-16(2)26(15)39)27(40)31-21-12-32(28(41)17(3)43-18(4)35)22-7-5-6-8-23(22)33(29(21)42)13-24(36)30-20(14-34)11-25(37)38/h5-10,14,17,20-21,39H,11-13H2,1-4H3,(H,30,36)(H,31,40)(H,37,38)/t17-,20-,21-/m0/s1.
What are the key properties of (3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 596.59 g/mol, XLogP of 0.60, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59120995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).