(2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C35H32F3N3O6 — CID 69208399

About (2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

(2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 69208399) has the molecular formula C35H32F3N3O6 and a molecular weight of 647.65 g/mol. Its IUPAC name is (2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• PubChem CID: 69208399
• Molecular Formula: C35H32F3N3O6
• Molecular Weight: 647.65 g/mol
• Exact Mass: 647.22
• IUPAC Name: (2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• SMILES: C[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(OC(F)(F)F)c2)N1C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H32F3N3O6/c1-21-14-15-40(28(33(39)43)19-24-8-4-7-23-6-2-3-11-27(23)24)34(44)32(25-9-5-10-26(18-25)47-35(36,37)38)41(21)31(42)17-22-12-13-29-30(16-22)46-20-45-29/h2-13,16,18,21,28,32H,14-15,17,19-20H2,1H3,(H2,39,43)/t21-,28-,32+/m1/s1
• InChIKey: BMGIRIXNNSFLHC-QUOLTWHMSA-N
• XLogP: 5.30
• TPSA: 111.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.65
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 69208399) is (2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

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

The canonical SMILES for (2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is C[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(OC(F)(F)F)c2)N1C(=O)Cc1ccc2c(c1)OCO2.

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

The InChIKey is BMGIRIXNNSFLHC-QUOLTWHMSA-N. The full InChI is InChI=1S/C35H32F3N3O6/c1-21-14-15-40(28(33(39)43)19-24-8-4-7-23-6-2-3-11-27(23)24)34(44)32(25-9-5-10-26(18-25)47-35(36,37)38)41(21)31(42)17-22-12-13-29-30(16-22)46-20-45-29/h2-13,16,18,21,28,32H,14-15,17,19-20H2,1H3,(H2,39,43)/t21-,28-,32+/m1/s1.

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

(2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 647.65 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 69208399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).