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

C28H28ClN3O4 — CID 59756249

IUPACethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(-c3ccccc3)cc2Cl)C[C@H]1C
InChIInChI=1S/C28H28ClN3O4/c1-3-36-26(33)16-30-28(35)31-18-22-11-7-8-12-25(22)32(17-19(31)2)27(34)23-14-13-21(15-24(23)29)20-9-5-4-6-10-20/h4-15,19H,3,16-18H2,1-2H3,(H,30,35)/t19-/m1/s1
InChIKeyXNJIACDFIYRXEF-LJQANCHMSA-N
MW506.00 g/mol
LogP5.13
Rot. Bonds5

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

ethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (PubChem CID 59756249) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is ethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
PubChem CID59756249
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Nameethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(-c3ccccc3)cc2Cl)C[C@H]1C
InChIInChI=1S/C28H28ClN3O4/c1-3-36-26(33)16-30-28(35)31-18-22-11-7-8-12-25(22)32(17-19(31)2)27(34)23-14-13-21(15-24(23)29)20-9-5-4-6-10-20/h4-15,19H,3,16-18H2,1-2H3,(H,30,35)/t19-/m1/s1
InChIKeyXNJIACDFIYRXEF-LJQANCHMSA-N
XLogP5.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

3-Chloro-4-(4-Methyl-2-Oxo-1,2-Dihydroquinolin-7-Yl)-N-[2-(Morpholin-4-Yl)ethyl]benzamide
CID 71576802
(RS)-[3-(4-Chloro-benzoylamino)-5-(2-fluoro-phenyl)-2-oxo-2,3-dihydro-benzo[e][1,4]diazepin-1-yl]-acetic acid ethyl ester
CID 14208242
Methyl 2-[[[5-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 4328503
tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 14590298
(2S)-2-[(2-chlorobenzoyl)amino]propionic acid [2-keto-2-(4-phenylpiperazino)ethyl] ester
CID 25163553
1-(2-Chloro-4-[3-(2,6-difluorophenyl)ureidomethyl]benzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 25181104
{(3R,5R)-3-[3-(3-Chloro-phenyl)-ureido]-8-methyl-2-oxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl}-acetic acid tert-butyl ester
CID 44349572
[3-(2-Chloro-benzoylamino)-5-(2-fluoro-phenyl)-2-oxo-2,3-dihydro-benzo[e][1,4]diazepin-1-yl]-acetic acid ethyl ester
CID 15167816
7-Chloro-1-methyl-3-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 44410633
Methyl 2-({[2-(3-chlorobenzamido)-5-methylphenyl](phenyl)methyl}amino)acetate
CID 4182232
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 ethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (CID 59756249) is ethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-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-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(-c3ccccc3)cc2Cl)C[C@H]1C.
What is the InChIKey of ethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The InChIKey is XNJIACDFIYRXEF-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-3-36-26(33)16-30-28(35)31-18-22-11-7-8-12-25(22)32(17-19(31)2)27(34)23-14-13-21(15-24(23)29)20-9-5-4-6-10-20/h4-15,19H,3,16-18H2,1-2H3,(H,30,35)/t19-/m1/s1.
What are the key properties of ethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
ethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate has a molecular weight of 506.00 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3R)-1-(2-chloro-4-phenylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is sourced from PubChem (CID 59756249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).