(3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C26H33ClN4O5 — CID 59756106

About (3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 59756106) has the molecular formula C26H33ClN4O5 and a molecular weight of 517.03 g/mol. Its IUPAC name is (3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• PubChem CID: 59756106
• Molecular Formula: C26H33ClN4O5
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.21
• IUPAC Name: (3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• SMILES: CCOc1ccc(C(=O)N2C[C@@H](C)N(C(=O)NCC(=O)NCCCCO)Cc3ccccc32)c(Cl)c1
• InChI: InChI=1S/C26H33ClN4O5/c1-3-36-20-10-11-21(22(27)14-20)25(34)31-16-18(2)30(17-19-8-4-5-9-23(19)31)26(35)29-15-24(33)28-12-6-7-13-32/h4-5,8-11,14,18,32H,3,6-7,12-13,15-17H2,1-2H3,(H,28,33)(H,29,35)/t18-/m1/s1
• InChIKey: KPVRJQUHDPWKFF-GOSISDBHSA-N
• XLogP: 3.19
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The IUPAC name of (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) is (3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

What is the SMILES notation for (3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The canonical SMILES for (3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CCOc1ccc(C(=O)N2C[C@@H](C)N(C(=O)NCC(=O)NCCCCO)Cc3ccccc32)c(Cl)c1.

What is the InChIKey of (3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The InChIKey is KPVRJQUHDPWKFF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33ClN4O5/c1-3-36-20-10-11-21(22(27)14-20)25(34)31-16-18(2)30(17-19-8-4-5-9-23(19)31)26(35)29-15-24(33)28-12-6-7-13-32/h4-5,8-11,14,18,32H,3,6-7,12-13,15-17H2,1-2H3,(H,28,33)(H,29,35)/t18-/m1/s1.

What are the key properties of (3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

(3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 59756106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).