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

C26H29ClN4O5 — CID 59756346

IUPACethyl 2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3=O)cc2Cl)C[C@H]1C
InChIInChI=1S/C26H29ClN4O5/c1-3-36-24(33)14-28-26(35)30-16-18-7-4-5-8-22(18)31(15-17(30)2)25(34)20-11-10-19(13-21(20)27)29-12-6-9-23(29)32/h4-5,7-8,10-11,13,17H,3,6,9,12,14-16H2,1-2H3,(H,28,35)/t17-/m1/s1
InChIKeyQPCOZUFQEPHXPE-QGZVFWFLSA-N
MW512.99 g/mol
LogP3.59
Rot. Bonds5

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

ethyl 2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (PubChem CID 59756346) has the molecular formula C26H29ClN4O5 and a molecular weight of 512.99 g/mol. Its IUPAC name is ethyl 2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
PubChem CID59756346
Molecular FormulaC26H29ClN4O5
Molecular Weight512.99 g/mol
Exact Mass512.18
IUPAC Nameethyl 2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3=O)cc2Cl)C[C@H]1C
InChIInChI=1S/C26H29ClN4O5/c1-3-36-24(33)14-28-26(35)30-16-18-7-4-5-8-22(18)31(15-17(30)2)25(34)20-11-10-19(13-21(20)27)29-12-6-9-23(29)32/h4-5,7-8,10-11,13,17H,3,6,9,12,14-16H2,1-2H3,(H,28,35)/t17-/m1/s1
InChIKeyQPCOZUFQEPHXPE-QGZVFWFLSA-N
XLogP3.59
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.99
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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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
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CID 68797814
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CID 68798257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (CID 59756346) is ethyl 2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-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-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3=O)cc2Cl)C[C@H]1C.
What is the InChIKey of ethyl 2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The InChIKey is QPCOZUFQEPHXPE-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H29ClN4O5/c1-3-36-24(33)14-28-26(35)30-16-18-7-4-5-8-22(18)31(15-17(30)2)25(34)20-11-10-19(13-21(20)27)29-12-6-9-23(29)32/h4-5,7-8,10-11,13,17H,3,6,9,12,14-16H2,1-2H3,(H,28,35)/t17-/m1/s1.
What are the key properties of ethyl 2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
ethyl 2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate has a molecular weight of 512.99 g/mol, XLogP of 3.59, 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-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is sourced from PubChem (CID 59756346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).