(3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C32H43ClN4O4 — CID 24866008

About (3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 24866008) has the molecular formula C32H43ClN4O4 and a molecular weight of 583.17 g/mol. Its IUPAC name is (3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• PubChem CID: 24866008
• Molecular Formula: C32H43ClN4O4
• Molecular Weight: 583.17 g/mol
• Exact Mass: 582.30
• IUPAC Name: (3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• SMILES: CCCOc1ccc(C(=O)N2C[C@H](C)N(C(=O)N[C@@H](C(=O)NC3CCCCC3)C(C)C)Cc3ccccc32)c(Cl)c1
• InChI: InChI=1S/C32H43ClN4O4/c1-5-17-41-25-15-16-26(27(33)18-25)31(39)37-19-22(4)36(20-23-11-9-10-14-28(23)37)32(40)35-29(21(2)3)30(38)34-24-12-7-6-8-13-24/h9-11,14-16,18,21-22,24,29H,5-8,12-13,17,19-20H2,1-4H3,(H,34,38)(H,35,40)/t22-,29+/m0/s1
• InChIKey: CQAPPPLJBFXHPM-PZGXJGMVSA-N
• XLogP: 6.16
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.17
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The IUPAC name of (3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 24866008) is (3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

What is the SMILES notation for (3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The canonical SMILES for (3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CCCOc1ccc(C(=O)N2C[C@H](C)N(C(=O)N[C@@H](C(=O)NC3CCCCC3)C(C)C)Cc3ccccc32)c(Cl)c1.

What is the InChIKey of (3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The InChIKey is CQAPPPLJBFXHPM-PZGXJGMVSA-N. The full InChI is InChI=1S/C32H43ClN4O4/c1-5-17-41-25-15-16-26(27(33)18-25)31(39)37-19-22(4)36(20-23-11-9-10-14-28(23)37)32(40)35-29(21(2)3)30(38)34-24-12-7-6-8-13-24/h9-11,14-16,18,21-22,24,29H,5-8,12-13,17,19-20H2,1-4H3,(H,34,38)(H,35,40)/t22-,29+/m0/s1.

What are the key properties of (3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

(3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 583.17 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2-chloro-4-propoxybenzoyl)-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 24866008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).