2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide

C30H32ClN3O2 — CID 92660854

About 2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 92660854) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 92660854
• Molecular Formula: C30H32ClN3O2
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC[C@@H](C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)Nc2ccc(C(C)C)cc2)C1=O
• InChI: InChI=1S/C30H32ClN3O2/c1-5-20(4)28-30(36)34(18-27(35)32-24-14-11-21(12-15-24)19(2)3)26-16-13-23(31)17-25(26)29(33-28)22-9-7-6-8-10-22/h6-17,19-20,28H,5,18H2,1-4H3,(H,32,35)/t20-,28+/m1/s1
• InChIKey: LFSMKUKJZYYUOM-NGOKVRLYSA-N
• XLogP: 6.70
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 92660854) is 2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide is CC[C@@H](C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)Nc2ccc(C(C)C)cc2)C1=O.

What is the InChIKey of 2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is LFSMKUKJZYYUOM-NGOKVRLYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-5-20(4)28-30(36)34(18-27(35)32-24-14-11-21(12-15-24)19(2)3)26-16-13-23(31)17-25(26)29(33-28)22-9-7-6-8-10-22/h6-17,19-20,28H,5,18H2,1-4H3,(H,32,35)/t20-,28+/m1/s1.

What are the key properties of 2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 502.06 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 92660854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).