(2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid

C17H23N3O4 — CID 120615691

IUPAC(2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc2c(c1)NC(=O)CCN2C)C(=O)O
InChIInChI=1S/C17H23N3O4/c1-3-4-5-12(17(23)24)19-16(22)11-6-7-14-13(10-11)18-15(21)8-9-20(14)2/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t12-/m0/s1
InChIKeyYUPOLSGDSOAZQY-LBPRGKRZSA-N
MW333.39 g/mol
LogP1.84
Rot. Bonds6

About (2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid

(2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid (PubChem CID 120615691) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid
PubChem CID120615691
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc2c(c1)NC(=O)CCN2C)C(=O)O
InChIInChI=1S/C17H23N3O4/c1-3-4-5-12(17(23)24)19-16(22)11-6-7-14-13(10-11)18-15(21)8-9-20(14)2/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t12-/m0/s1
InChIKeyYUPOLSGDSOAZQY-LBPRGKRZSA-N
XLogP1.84
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119407918
1-methyl-N-[2-(methylamino)propyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 120830743
N-(1-amino-2-methylpropan-2-yl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119524136
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-[methyl-(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]acetic acid
CID 119346700
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 136511531
N-[2-(cycloheptylamino)ethyl]-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119620864
4-methoxy-2-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]butanoic acid
CID 120703080
N-(1-amino-2-cyclopropylpropan-2-yl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;dihydrochloride
CID 119575005
1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 154858863
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960
(2S)-2-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]hexanoic acid
CID 120614998

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid (CID 120615691) is (2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1ccc2c(c1)NC(=O)CCN2C)C(=O)O.
What is the InChIKey of (2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid?
The InChIKey is YUPOLSGDSOAZQY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-3-4-5-12(17(23)24)19-16(22)11-6-7-14-13(10-11)18-15(21)8-9-20(14)2/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid?
(2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid has a molecular weight of 333.39 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120615691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).