2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C35H34ClN3O5 — CID 163543613

About 2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 163543613) has the molecular formula C35H34ClN3O5 and a molecular weight of 612.13 g/mol. Its IUPAC name is 2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• PubChem CID: 163543613
• Molecular Formula: C35H34ClN3O5
• Molecular Weight: 612.13 g/mol
• Exact Mass: 611.22
• IUPAC Name: 2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• SMILES: CC1(C)CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H34ClN3O5/c1-35(2)15-16-38(28(33(37)41)20-24-9-5-8-23-7-3-4-12-27(23)24)34(42)32(25-10-6-11-26(36)19-25)39(35)31(40)18-22-13-14-29-30(17-22)44-21-43-29/h3-14,17,19,28,32H,15-16,18,20-21H2,1-2H3,(H2,37,41)/t28?,32-/m0/s1
• InChIKey: FDDPKQLXWPTKSX-YYMSGCCCSA-N
• XLogP: 5.44
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.13
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The IUPAC name of 2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 163543613) is 2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

What is the SMILES notation for 2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The canonical SMILES for 2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is CC1(C)CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)Cc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The InChIKey is FDDPKQLXWPTKSX-YYMSGCCCSA-N. The full InChI is InChI=1S/C35H34ClN3O5/c1-35(2)15-16-38(28(33(37)41)20-24-9-5-8-23-7-3-4-12-27(23)24)34(42)32(25-10-6-11-26(36)19-25)39(35)31(40)18-22-13-14-29-30(17-22)44-21-43-29/h3-14,17,19,28,32H,15-16,18,20-21H2,1-2H3,(H2,37,41)/t28?,32-/m0/s1.

What are the key properties of 2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 612.13 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 163543613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).