4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid

C17H23N3O4 — CID 122027125

IUPAC4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C17H23N3O4/c21-15-8-10-20(11-9-18-15)17(24)19-14(6-7-16(22)23)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,21)(H,19,24)(H,22,23)
InChIKeyIMXQJOLPKSEAJR-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.99
Rot. Bonds6

About 4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid

4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid (PubChem CID 122027125) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid
PubChem CID122027125
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C17H23N3O4/c21-15-8-10-20(11-9-18-15)17(24)19-14(6-7-16(22)23)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,21)(H,19,24)(H,22,23)
InChIKeyIMXQJOLPKSEAJR-UHFFFAOYSA-N
XLogP0.99
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic 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-[(1S)-1,2-diphenylethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 95306843
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-5-phenylpentanoic acid
CID 122027205
5-oxo-N-[(1S)-2-phenyl-1-thiophen-2-ylethyl]-1,4-diazepane-1-carboxamide
CID 124565477
4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027113
4-[(3-methylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 120728792
5-phenyl-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 122028250
4-[(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122028386
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027118
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
4-[(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid
CID 122027119
1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
CID 78919913
4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid
CID 122028253

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid (CID 122027125) is 4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)N1CCNC(=O)CC1.
What is the InChIKey of 4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid?
The InChIKey is IMXQJOLPKSEAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-15-8-10-20(11-9-18-15)17(24)19-14(6-7-16(22)23)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,21)(H,19,24)(H,22,23).
What are the key properties of 4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid?
4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid has a molecular weight of 333.39 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).