(3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C23H27ClN4O4 — CID 24865270

IUPAC(3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCCOc1ccc(C(=O)N2C[C@H](C)N(C(=O)N[C@H](C)C(N)=O)Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C23H27ClN4O4/c1-4-32-17-9-10-18(19(24)11-17)22(30)28-12-14(2)27(23(31)26-15(3)21(25)29)13-16-7-5-6-8-20(16)28/h5-11,14-15H,4,12-13H2,1-3H3,(H2,25,29)(H,26,31)/t14-,15+/m0/s1
InChIKeyBTVCKNAMZIHNJF-LSDHHAIUSA-N
MW458.95 g/mol
LogP3.17
Rot. Bonds5

About (3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 24865270) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID24865270
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name(3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCCOc1ccc(C(=O)N2C[C@H](C)N(C(=O)N[C@H](C)C(N)=O)Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C23H27ClN4O4/c1-4-32-17-9-10-18(19(24)11-17)22(30)28-12-14(2)27(23(31)26-15(3)21(25)29)13-16-7-5-6-8-20(16)28/h5-11,14-15H,4,12-13H2,1-3H3,(H2,25,29)(H,26,31)/t14-,15+/m0/s1
InChIKeyBTVCKNAMZIHNJF-LSDHHAIUSA-N
XLogP3.17
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide with MolForge

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Related Compounds

ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
CID 86621183
(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756419
(3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756106
(3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 24866008
ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
CID 72553461
(3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756287
(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-hydroxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756186
tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756273
tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756187
(3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756485
prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 89258150
(3R)-N-(2-amino-2-oxoethyl)-1-(2-chloro-4-piperidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756176

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 24865270) is (3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CCOc1ccc(C(=O)N2C[C@H](C)N(C(=O)N[C@H](C)C(N)=O)Cc3ccccc32)c(Cl)c1.
What is the InChIKey of (3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is BTVCKNAMZIHNJF-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-4-32-17-9-10-18(19(24)11-17)22(30)28-12-14(2)27(23(31)26-15(3)21(25)29)13-16-7-5-6-8-20(16)28/h5-11,14-15H,4,12-13H2,1-3H3,(H2,25,29)(H,26,31)/t14-,15+/m0/s1.
What are the key properties of (3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 24865270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).