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

C24H25ClN4O5 — CID 59756421

IUPAC2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(N3CCCC3=O)cc2Cl)c2ccccc2CN1C(=O)NCC(=O)O
InChIInChI=1S/C24H25ClN4O5/c1-15-13-29(20-6-3-2-5-16(20)14-28(15)24(34)26-12-22(31)32)23(33)18-9-8-17(11-19(18)25)27-10-4-7-21(27)30/h2-3,5-6,8-9,11,15H,4,7,10,12-14H2,1H3,(H,26,34)(H,31,32)/t15-/m1/s1
InChIKeyHJLPKDCOWLEEKI-OAHLLOKOSA-N
MW484.94 g/mol
LogP3.11
Rot. Bonds4

About 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

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 (PubChem CID 59756421) has the molecular formula C24H25ClN4O5 and a molecular weight of 484.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
PubChem CID59756421
Molecular FormulaC24H25ClN4O5
Molecular Weight484.94 g/mol
Exact Mass484.15
IUPAC Name2-[[(3R)-1-[2-chloro-4-(2-oxopyrrolidin-1-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(N3CCCC3=O)cc2Cl)c2ccccc2CN1C(=O)NCC(=O)O
InChIInChI=1S/C24H25ClN4O5/c1-15-13-29(20-6-3-2-5-16(20)14-28(15)24(34)26-12-22(31)32)23(33)18-9-8-17(11-19(18)25)27-10-4-7-21(27)30/h2-3,5-6,8-9,11,15H,4,7,10,12-14H2,1H3,(H,26,34)(H,31,32)/t15-/m1/s1
InChIKeyHJLPKDCOWLEEKI-OAHLLOKOSA-N
XLogP3.11
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(C(=O)c2ccc(N3CCCC3=O)cc2Cl)c2ccccc2CN1C(=O)NCC(=O)O.
What is the InChIKey of 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?
The InChIKey is HJLPKDCOWLEEKI-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25ClN4O5/c1-15-13-29(20-6-3-2-5-16(20)14-28(15)24(34)26-12-22(31)32)23(33)18-9-8-17(11-19(18)25)27-10-4-7-21(27)30/h2-3,5-6,8-9,11,15H,4,7,10,12-14H2,1H3,(H,26,34)(H,31,32)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.94 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59756421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).