(3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid

C25H25N5O8 — CID 89169318

IUPAC(3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)CN(C(=O)CNC(=O)c1cc2ccccc2[nH]1)c1ccccc1NC(=O)CO
InChIInChI=1S/C25H25N5O8/c31-13-16(10-24(36)37)27-21(33)12-30(20-8-4-3-7-18(20)29-22(34)14-32)23(35)11-26-25(38)19-9-15-5-1-2-6-17(15)28-19/h1-9,13,16,28,32H,10-12,14H2,(H,26,38)(H,27,33)(H,29,34)(H,36,37)/t16-/m0/s1
InChIKeyFHMGJUZYHKRUKT-INIZCTEOSA-N
MW523.50 g/mol
LogP0.02
Rot. Bonds12

About (3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 89169318) has the molecular formula C25H25N5O8 and a molecular weight of 523.50 g/mol. Its IUPAC name is (3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid
PubChem CID89169318
Molecular FormulaC25H25N5O8
Molecular Weight523.50 g/mol
Exact Mass523.17
IUPAC Name(3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)CN(C(=O)CNC(=O)c1cc2ccccc2[nH]1)c1ccccc1NC(=O)CO
InChIInChI=1S/C25H25N5O8/c31-13-16(10-24(36)37)27-21(33)12-30(20-8-4-3-7-18(20)29-22(34)14-32)23(35)11-26-25(38)19-9-15-5-1-2-6-17(15)28-19/h1-9,13,16,28,32H,10-12,14H2,(H,26,38)(H,27,33)(H,29,34)(H,36,37)/t16-/m0/s1
InChIKeyFHMGJUZYHKRUKT-INIZCTEOSA-N
XLogP0.02
TPSA198.00 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.50
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]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

Related Compounds

N-[2-(2,6-dimethoxy-4-methyl-N-[2-(2-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]-1H-indole-2-carboxamide
CID 18936459
2-[cyclopropyl-[2-(1H-indole-2-carbonylamino)acetyl]amino]acetic acid
CID 119195154
N-[2-[(1-hydroxy-2-phenylpropan-2-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide
CID 166394366
5-chloro-N-[2-[N-(2-hydroxyethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxamide
CID 10237241
N-(4-hydroxybutan-2-yl)-1H-indole-2-carboxamide
CID 81042932
(3S)-3-[[(4S,7S)-7-(1H-indole-2-carbonylamino)-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947346
N-[2-(1-phenylpropan-2-ylcarbamoyl)phenyl]-1H-indole-2-carboxamide
CID 44592009
N-(6-hydroxyhexyl)-1H-indole-2-carboxamide
CID 11492630
1,2-difluoro-4-methylcyclohexane;N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]ethyl]-1H-indole-2-carboxamide
CID 145343855
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid
CID 44592485
N-(2-hydroxy-3-phenylpropyl)-1H-indole-2-carboxamide
CID 71921555

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid (CID 89169318) is (3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)CN(C(=O)CNC(=O)c1cc2ccccc2[nH]1)c1ccccc1NC(=O)CO.
What is the InChIKey of (3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is FHMGJUZYHKRUKT-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25N5O8/c31-13-16(10-24(36)37)27-21(33)12-30(20-8-4-3-7-18(20)29-22(34)14-32)23(35)11-26-25(38)19-9-15-5-1-2-6-17(15)28-19/h1-9,13,16,28,32H,10-12,14H2,(H,26,38)(H,27,33)(H,29,34)(H,36,37)/t16-/m0/s1.
What are the key properties of (3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 523.50 g/mol, XLogP of 0.02, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[2-[(2-hydroxyacetyl)amino]-N-[2-(1H-indole-2-carbonylamino)acetyl]anilino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89169318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).