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

C26H31ClN4O4 — CID 59756329

IUPACethyl 2-[[(3R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)C[C@H]1C
InChIInChI=1S/C26H31ClN4O4/c1-3-35-24(32)15-28-26(34)30-17-19-8-4-5-9-23(19)31(16-18(30)2)25(33)21-11-10-20(14-22(21)27)29-12-6-7-13-29/h4-5,8-11,14,18H,3,6-7,12-13,15-17H2,1-2H3,(H,28,34)/t18-/m1/s1
InChIKeyPRCFGCMFYWVKOD-GOSISDBHSA-N
MW499.01 g/mol
LogP4.06
Rot. Bonds5

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

ethyl 2-[[(3R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (PubChem CID 59756329) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is ethyl 2-[[(3R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
PubChem CID59756329
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Nameethyl 2-[[(3R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)C[C@H]1C
InChIInChI=1S/C26H31ClN4O4/c1-3-35-24(32)15-28-26(34)30-17-19-8-4-5-9-23(19)31(16-18(30)2)25(33)21-11-10-20(14-22(21)27)29-12-6-7-13-29/h4-5,8-11,14,18H,3,6-7,12-13,15-17H2,1-2H3,(H,28,34)/t18-/m1/s1
InChIKeyPRCFGCMFYWVKOD-GOSISDBHSA-N
XLogP4.06
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 146792113
Ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate
CID 2801063
Ethyl 2-[[2-chloro-4-(methylamino)benzoyl]-methylamino]acetate
CID 136560528
N-[2-[3-(3-chloro-2-methylphenyl)-4-oxoimidazolidin-1-yl]-2-oxoethyl]-3,5-difluoro-N-(2-methoxyethyl)benzamide
CID 4520499
2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
CID 10278784
ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate
CID 24758766
(4-amino-2-chlorophenyl)-[3-(methoxymethyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 68455838
(4-amino-2-chlorophenyl)-[3-(cyclopentyloxymethyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 68458083
2-[[2-[1-(2-Chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
CID 68796922
2-[[(2Z)-2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
CID 68797812
2-[[2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
CID 68797814
2-[[(2Z)-2-[1-[2-chloro-4-[(3R)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
CID 68798257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (CID 59756329) is ethyl 2-[[(3R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-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-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)C[C@H]1C.
What is the InChIKey of ethyl 2-[[(3R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The InChIKey is PRCFGCMFYWVKOD-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-3-35-24(32)15-28-26(34)30-17-19-8-4-5-9-23(19)31(16-18(30)2)25(33)21-11-10-20(14-22(21)27)29-12-6-7-13-29/h4-5,8-11,14,18H,3,6-7,12-13,15-17H2,1-2H3,(H,28,34)/t18-/m1/s1.
What are the key properties of ethyl 2-[[(3R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
ethyl 2-[[(3R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate has a molecular weight of 499.01 g/mol, XLogP of 4.06, 5 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-pyrrolidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is sourced from PubChem (CID 59756329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).