ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate

C25H30ClN3O5 — CID 86621183

IUPACethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OC(C)C)cc2Cl)C[C@H]1C
InChIInChI=1S/C25H30ClN3O5/c1-5-33-23(30)13-27-25(32)28-15-18-8-6-7-9-22(18)29(14-17(28)4)24(31)20-11-10-19(12-21(20)26)34-16(2)3/h6-12,16-17H,5,13-15H2,1-4H3,(H,27,32)/t17-/m1/s1
InChIKeyBRCUXNUOELQJKW-QGZVFWFLSA-N
MW487.98 g/mol
LogP4.25
Rot. Bonds6

About ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate

ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (PubChem CID 86621183) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
PubChem CID86621183
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Nameethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OC(C)C)cc2Cl)C[C@H]1C
InChIInChI=1S/C25H30ClN3O5/c1-5-33-23(30)13-27-25(32)28-15-18-8-6-7-9-22(18)29(14-17(28)4)24(31)20-11-10-19(12-21(20)26)34-16(2)3/h6-12,16-17H,5,13-15H2,1-4H3,(H,27,32)/t17-/m1/s1
InChIKeyBRCUXNUOELQJKW-QGZVFWFLSA-N
XLogP4.25
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
CID 72553461
(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
(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
(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
(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
(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
(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)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 11963208
2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
CID 59756421
(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
(3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The IUPAC name of 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) is ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OC(C)C)cc2Cl)C[C@H]1C.
What is the InChIKey of ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The InChIKey is BRCUXNUOELQJKW-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-5-33-23(30)13-27-25(32)28-15-18-8-6-7-9-22(18)29(14-17(28)4)24(31)20-11-10-19(12-21(20)26)34-16(2)3/h6-12,16-17H,5,13-15H2,1-4H3,(H,27,32)/t17-/m1/s1.
What are the key properties of ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate has a molecular weight of 487.98 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is sourced from PubChem (CID 86621183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).