4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid

C16H21N3O4 — CID 122023249

IUPAC4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C16H21N3O4/c20-14-11-13(12-5-2-1-3-6-12)19(10-9-17-14)16(23)18-8-4-7-15(21)22/h1-3,5-6,13H,4,7-11H2,(H,17,20)(H,18,23)(H,21,22)
InChIKeyUNEOPAKKSAWSAM-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.12
Rot. Bonds5

About 4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid

4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid (PubChem CID 122023249) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
PubChem CID122023249
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C16H21N3O4/c20-14-11-13(12-5-2-1-3-6-12)19(10-9-17-14)16(23)18-8-4-7-15(21)22/h1-3,5-6,13H,4,7-11H2,(H,17,20)(H,18,23)(H,21,22)
InChIKeyUNEOPAKKSAWSAM-UHFFFAOYSA-N
XLogP1.12
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122021569
4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022103
3-[(2-phenylazetidine-1-carbonyl)amino]propanoic acid
CID 122019325
4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021512
4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021682
(7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide
CID 124622403
7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
CID 56819649
4-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 61183034
(7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 95140593
(7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
CID 51961669
4-[(2-naphthalen-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 122021478
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid (CID 122023249) is 4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)N1CCNC(=O)CC1c1ccccc1.
What is the InChIKey of 4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is UNEOPAKKSAWSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-14-11-13(12-5-2-1-3-6-12)19(10-9-17-14)16(23)18-8-4-7-15(21)22/h1-3,5-6,13H,4,7-11H2,(H,17,20)(H,18,23)(H,21,22).
What are the key properties of 4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122023249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).