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

C32H34Cl2N2O4 — CID 100532778

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

(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 100532778) has the molecular formula C32H34Cl2N2O4 and a molecular weight of 581.54 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 100532778
• Molecular Formula: C32H34Cl2N2O4
• Molecular Weight: 581.54 g/mol
• Exact Mass: 580.19
• IUPAC Name: (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H34Cl2N2O4/c33-25-13-12-24(27(34)20-25)21-36(31(37)15-11-23-10-14-29-30(19-23)40-17-16-39-29)28(18-22-6-2-1-3-7-22)32(38)35-26-8-4-5-9-26/h1-3,6-7,10,12-14,19-20,26,28H,4-5,8-9,11,15-18,21H2,(H,35,38)/t28-/m1/s1
• InChIKey: BGEASMIOYHRCMK-MUUNZHRXSA-N
• XLogP: 6.40
• 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	581.54
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide (CID 100532778) is (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide is O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2.

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

The InChIKey is BGEASMIOYHRCMK-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H34Cl2N2O4/c33-25-13-12-24(27(34)20-25)21-36(31(37)15-11-23-10-14-29-30(19-23)40-17-16-39-29)28(18-22-6-2-1-3-7-22)32(38)35-26-8-4-5-9-26/h1-3,6-7,10,12-14,19-20,26,28H,4-5,8-9,11,15-18,21H2,(H,35,38)/t28-/m1/s1.

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

(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 581.54 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100532778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).