(2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C33H37FN2O4 — CID 100611591

About (2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100611591) has the molecular formula C33H37FN2O4 and a molecular weight of 544.67 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100611591
• Molecular Formula: C33H37FN2O4
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.27
• IUPAC Name: (2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H37FN2O4/c34-28-14-8-7-11-26(28)23-36(32(37)18-16-25-15-17-30-31(22-25)40-20-19-39-30)29(21-24-9-3-1-4-10-24)33(38)35-27-12-5-2-6-13-27/h1,3-4,7-11,14-15,17,22,27,29H,2,5-6,12-13,16,18-21,23H2,(H,35,38)/t29-/m1/s1
• InChIKey: XOFYXHRWOYCTAP-GDLZYMKVSA-N
• XLogP: 5.62
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100611591) is (2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is XOFYXHRWOYCTAP-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H37FN2O4/c34-28-14-8-7-11-26(28)23-36(32(37)18-16-25-15-17-30-31(22-25)40-20-19-39-30)29(21-24-9-3-1-4-10-24)33(38)35-27-12-5-2-6-13-27/h1,3-4,7-11,14-15,17,22,27,29H,2,5-6,12-13,16,18-21,23H2,(H,35,38)/t29-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 544.67 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100611591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).