3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

C27H32N4O7 — CID 22117124

IUPAC3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCC(=O)Nc1cccc(CN(CC(=O)NC(C=O)CC(=O)O)C(=O)C(NC(=O)c2ccccc2)C(C)C)c1
InChIInChI=1S/C27H32N4O7/c1-17(2)25(30-26(37)20-9-5-4-6-10-20)27(38)31(15-23(34)29-22(16-32)13-24(35)36)14-19-8-7-11-21(12-19)28-18(3)33/h4-12,16-17,22,25H,13-15H2,1-3H3,(H,28,33)(H,29,34)(H,30,37)(H,35,36)
InChIKeyJNMOBTCPYGWAOM-UHFFFAOYSA-N
MW524.57 g/mol
LogP1.59
Rot. Bonds13

About 3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 22117124) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is 3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID22117124
Molecular FormulaC27H32N4O7
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCC(=O)Nc1cccc(CN(CC(=O)NC(C=O)CC(=O)O)C(=O)C(NC(=O)c2ccccc2)C(C)C)c1
InChIInChI=1S/C27H32N4O7/c1-17(2)25(30-26(37)20-9-5-4-6-10-20)27(38)31(15-23(34)29-22(16-32)13-24(35)36)14-19-8-7-11-21(12-19)28-18(3)33/h4-12,16-17,22,25H,13-15H2,1-3H3,(H,28,33)(H,29,34)(H,30,37)(H,35,36)
InChIKeyJNMOBTCPYGWAOM-UHFFFAOYSA-N
XLogP1.59
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[2-[(3-acetamidophenyl)methyl-[(2S)-2-benzamido-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18667114
(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid
CID 54405243
(3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 54203355
N-[1-[3-(diethylaminomethyl)anilino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55602409
(3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87967124
N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 55655480
[1-(dibenzylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 42972459
(3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid
CID 139786800
methyl 2-[(3-acetamidobenzoyl)amino]-3-methylbutanoate
CID 43405965
N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 55869460
N-[1-(3-acetamidophenyl)ethyl]benzamide
CID 46468162
3-acetamido-N-[3-[(dimethylamino)methyl]phenyl]-3-phenylpropanamide
CID 86931913

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 22117124) is 3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is CC(=O)Nc1cccc(CN(CC(=O)NC(C=O)CC(=O)O)C(=O)C(NC(=O)c2ccccc2)C(C)C)c1.
What is the InChIKey of 3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is JNMOBTCPYGWAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O7/c1-17(2)25(30-26(37)20-9-5-4-6-10-20)27(38)31(15-23(34)29-22(16-32)13-24(35)36)14-19-8-7-11-21(12-19)28-18(3)33/h4-12,16-17,22,25H,13-15H2,1-3H3,(H,28,33)(H,29,34)(H,30,37)(H,35,36).
What are the key properties of 3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 524.57 g/mol, XLogP of 1.59, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22117124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).