(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C27H27ClN2O4 — CID 100699628

About (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100699628) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 100699628
• Molecular Formula: C27H27ClN2O4
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.17
• IUPAC Name: (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27ClN2O4/c1-29-27(32)23(15-19-7-3-2-4-8-19)30(17-21-9-5-6-10-22(21)28)26(31)14-12-20-11-13-24-25(16-20)34-18-33-24/h2-11,13,16,23H,12,14-15,17-18H2,1H3,(H,29,32)/t23-/m1/s1
• InChIKey: SGCUAQMDDZGTDG-HSZRJFAPSA-N
• XLogP: 4.39
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.98
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100699628) is (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCO2.

What is the InChIKey of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is SGCUAQMDDZGTDG-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-29-27(32)23(15-19-7-3-2-4-8-19)30(17-21-9-5-6-10-22(21)28)26(31)14-12-20-11-13-24-25(16-20)34-18-33-24/h2-11,13,16,23H,12,14-15,17-18H2,1H3,(H,29,32)/t23-/m1/s1.

What are the key properties of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 478.98 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100699628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).