(2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide

C23H27ClN4O3 — CID 129376860

About (2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide

(2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide (PubChem CID 129376860) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is (2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide
• PubChem CID: 129376860
• Molecular Formula: C23H27ClN4O3
• Molecular Weight: 442.95 g/mol
• Exact Mass: 442.18
• IUPAC Name: (2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide
• SMILES: Cc1c(Cl)cccc1NC(=O)[C@@H](C)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C
• InChI: InChI=1S/C23H27ClN4O3/c1-14-12-21(29)25-19-9-5-6-11-20(19)28(14)22(30)13-27(4)16(3)23(31)26-18-10-7-8-17(24)15(18)2/h5-11,14,16H,12-13H2,1-4H3,(H,25,29)(H,26,31)/t14-,16-/m1/s1
• InChIKey: ASVSFFBKFRLWFC-GDBMZVCRSA-N
• XLogP: 3.67
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.95
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide?

The IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide (CID 129376860) is (2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide.

What is the SMILES notation for (2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide?

The canonical SMILES for (2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide is Cc1c(Cl)cccc1NC(=O)[C@@H](C)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C.

What is the InChIKey of (2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide?

The InChIKey is ASVSFFBKFRLWFC-GDBMZVCRSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-14-12-21(29)25-19-9-5-6-11-20(19)28(14)22(30)13-27(4)16(3)23(31)26-18-10-7-8-17(24)15(18)2/h5-11,14,16H,12-13H2,1-4H3,(H,25,29)(H,26,31)/t14-,16-/m1/s1.

What are the key properties of (2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide?

(2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide has a molecular weight of 442.95 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide is sourced from PubChem (CID 129376860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).