(3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide

C29H36ClN3O4 — CID 91452324

About (3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide

(3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide (PubChem CID 91452324) has the molecular formula C29H36ClN3O4 and a molecular weight of 526.08 g/mol. Its IUPAC name is (3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide
• PubChem CID: 91452324
• Molecular Formula: C29H36ClN3O4
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.24
• IUPAC Name: (3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide
• SMILES: CC(C)C(C(=O)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)[C@H](O)COC1CCCCC1
• InChI: InChI=1S/C29H36ClN3O4/c1-18(2)25(24(34)17-37-21-12-8-5-9-13-21)28(35)32-27-29(36)33(3)23-15-14-20(30)16-22(23)26(31-27)19-10-6-4-7-11-19/h4,6-7,10-11,14-16,18,21,24-25,27,34H,5,8-9,12-13,17H2,1-3H3,(H,32,35)/t24-,25?,27?/m1/s1
• InChIKey: NJUASMLWZMZVGP-VTRCLXOYSA-N
• XLogP: 4.58
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide?

The IUPAC name of (3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide (CID 91452324) is (3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide.

What is the SMILES notation for (3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide?

The canonical SMILES for (3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide is CC(C)C(C(=O)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)[C@H](O)COC1CCCCC1.

What is the InChIKey of (3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide?

The InChIKey is NJUASMLWZMZVGP-VTRCLXOYSA-N. The full InChI is InChI=1S/C29H36ClN3O4/c1-18(2)25(24(34)17-37-21-12-8-5-9-13-21)28(35)32-27-29(36)33(3)23-15-14-20(30)16-22(23)26(31-27)19-10-6-4-7-11-19/h4,6-7,10-11,14-16,18,21,24-25,27,34H,5,8-9,12-13,17H2,1-3H3,(H,32,35)/t24-,25?,27?/m1/s1.

What are the key properties of (3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide?

(3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide has a molecular weight of 526.08 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide is sourced from PubChem (CID 91452324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).