(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C39H45N3O6S — CID 125092914

About (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125092914) has the molecular formula C39H45N3O6S and a molecular weight of 683.87 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 125092914
• Molecular Formula: C39H45N3O6S
• Molecular Weight: 683.87 g/mol
• Exact Mass: 683.30
• IUPAC Name: (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2cc(C)cc(C)c2)cc1OC
• InChI: InChI=1S/C39H45N3O6S/c1-28-21-29(2)23-33(22-28)42(49(45,46)34-19-20-36(47-3)37(25-34)48-4)27-38(43)41(26-31-15-9-6-10-16-31)35(24-30-13-7-5-8-14-30)39(44)40-32-17-11-12-18-32/h5-10,13-16,19-23,25,32,35H,11-12,17-18,24,26-27H2,1-4H3,(H,40,44)/t35-/m1/s1
• InChIKey: KSCYYSCVSPOKRH-PGUFJCEWSA-N
• XLogP: 6.21
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.87
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125092914) is (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2cc(C)cc(C)c2)cc1OC.

What is the InChIKey of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is KSCYYSCVSPOKRH-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H45N3O6S/c1-28-21-29(2)23-33(22-28)42(49(45,46)34-19-20-36(47-3)37(25-34)48-4)27-38(43)41(26-31-15-9-6-10-16-31)35(24-30-13-7-5-8-14-30)39(44)40-32-17-11-12-18-32/h5-10,13-16,19-23,25,32,35H,11-12,17-18,24,26-27H2,1-4H3,(H,40,44)/t35-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 683.87 g/mol, XLogP of 6.21, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125092914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).