4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid

C22H25N3O4 — CID 23855028

IUPAC4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc2c(c1)NC(=O)CC(c1ccccc1)N2)C(=O)O
InChIInChI=1S/C22H25N3O4/c1-13(2)10-19(22(28)29)25-21(27)15-8-9-16-18(11-15)24-20(26)12-17(23-16)14-6-4-3-5-7-14/h3-9,11,13,17,19,23H,10,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyRIXZLIVBXGDZNA-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.41
Rot. Bonds6

About 4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid

4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid (PubChem CID 23855028) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid
PubChem CID23855028
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc2c(c1)NC(=O)CC(c1ccccc1)N2)C(=O)O
InChIInChI=1S/C22H25N3O4/c1-13(2)10-19(22(28)29)25-21(27)15-8-9-16-18(11-15)24-20(26)12-17(23-16)14-6-4-3-5-7-14/h3-9,11,13,17,19,23H,10,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyRIXZLIVBXGDZNA-UHFFFAOYSA-N
XLogP3.41
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]pentanoic acid
CID 102710687
(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid
CID 119361799
N-(2-aminocyclohexyl)-4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 23848197
4-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120516103
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
(2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid
CID 61154648
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid (CID 23855028) is 4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid is CC(C)CC(NC(=O)c1ccc2c(c1)NC(=O)CC(c1ccccc1)N2)C(=O)O.
What is the InChIKey of 4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid?
The InChIKey is RIXZLIVBXGDZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-13(2)10-19(22(28)29)25-21(27)15-8-9-16-18(11-15)24-20(26)12-17(23-16)14-6-4-3-5-7-14/h3-9,11,13,17,19,23H,10,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid?
4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid has a molecular weight of 395.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 23855028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).