4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid

C17H23N3O4 — CID 122021973

IUPAC4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCNC(=O)C1Cc1ccccc1
InChIInChI=1S/C17H23N3O4/c21-15(22)8-4-9-19-17(24)20-11-5-10-18-16(23)14(20)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,23)(H,19,24)(H,21,22)
InChIKeyIJLLSJJLQRVSSW-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.99
Rot. Bonds6

About 4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid

4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid (PubChem CID 122021973) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
PubChem CID122021973
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCNC(=O)C1Cc1ccccc1
InChIInChI=1S/C17H23N3O4/c21-15(22)8-4-9-19-17(24)20-11-5-10-18-16(23)14(20)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,23)(H,19,24)(H,21,22)
InChIKeyIJLLSJJLQRVSSW-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

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one
CID 125144222
(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
CID 125143869
2-[2-(methylamino)-2-oxoethyl]-3-oxo-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 119074318
4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122023249
3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018056
(8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
CID 110201311
4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021427
(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199330
3-benzyl-4-ethyl-1,4-diazepan-2-one
CID 146122720
2-benzyl-3-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
CID 72938535
4-[(2-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122021569
(3S)-3-benzyl-4-(4-hydroxybenzoyl)piperazin-2-one
CID 29028046

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid (CID 122021973) is 4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)N1CCCNC(=O)C1Cc1ccccc1.
What is the InChIKey of 4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is IJLLSJJLQRVSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-15(22)8-4-9-19-17(24)20-11-5-10-18-16(23)14(20)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,23)(H,19,24)(H,21,22).
What are the key properties of 4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic 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-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122021973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).