2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid

C26H24ClN3O4 — CID 59756191

IUPAC2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2Cl)c2ccccc2CN1C(=O)NCC(=O)O
InChIInChI=1S/C26H24ClN3O4/c1-17-15-30(23-10-6-5-9-20(23)16-29(17)26(34)28-14-24(31)32)25(33)21-12-11-19(13-22(21)27)18-7-3-2-4-8-18/h2-13,17H,14-16H2,1H3,(H,28,34)(H,31,32)/t17-/m1/s1
InChIKeyZOSJMIUOQLIQOO-QGZVFWFLSA-N
MW477.95 g/mol
LogP4.65
Rot. Bonds4

About 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid

2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid (PubChem CID 59756191) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
PubChem CID59756191
Molecular FormulaC26H24ClN3O4
Molecular Weight477.95 g/mol
Exact Mass477.15
IUPAC Name2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2Cl)c2ccccc2CN1C(=O)NCC(=O)O
InChIInChI=1S/C26H24ClN3O4/c1-17-15-30(23-10-6-5-9-20(23)16-29(17)26(34)28-14-24(31)32)25(33)21-12-11-19(13-22(21)27)18-7-3-2-4-8-18/h2-13,17H,14-16H2,1H3,(H,28,34)(H,31,32)/t17-/m1/s1
InChIKeyZOSJMIUOQLIQOO-QGZVFWFLSA-N
XLogP4.65
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid with MolForge

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Related Compounds

1-(2-Chloro-4-[3-(2,6-difluorophenyl)ureidomethyl]benzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 25181104
3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524272
3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524370
7-Chloro-4-(2-methylbenzoyl)-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
CID 4433151
7-Chloro-1-methyl-3-[(3-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 11696796
7-Chloro-1-methyl-3-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 44410633
(S)-2-(3,5-dichlorobiphenyl-4-ylcarboxamido)-3-(2-(3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamido)acetamido)propanoic acid
CID 156439652
(2S)-2-[(2,6-dichloro-4-phenyl-benzoyl)amino]-3-[[(2R)-2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]propanoyl]amino]propanoic acid
CID 156439892
(S,E)-2-(3,5-dichlorobiphenyl-4-ylcarboxamido)-3-(2-(3-(2,3-dimethylguanidino)benzamido)acetamido)propanoic acid
CID 156439907
7-Chloro-1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 44410475
7-Chloro-1-methyl-3-[[4-(4-methylphenyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 44410477
7-Chloro-3-[[4-(2-chlorophenyl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 44410478

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid (CID 59756191) is 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid is C[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2Cl)c2ccccc2CN1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The InChIKey is ZOSJMIUOQLIQOO-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-17-15-30(23-10-6-5-9-20(23)16-29(17)26(34)28-14-24(31)32)25(33)21-12-11-19(13-22(21)27)18-7-3-2-4-8-18/h2-13,17H,14-16H2,1H3,(H,28,34)(H,31,32)/t17-/m1/s1.
What are the key properties of 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid has a molecular weight of 477.95 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 59756191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).