(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C39H45N3O6S — CID 100544771

About (2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100544771) has the molecular formula C39H45N3O6S and a molecular weight of 683.87 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100544771
• Molecular Formula: C39H45N3O6S
• Molecular Weight: 683.87 g/mol
• Exact Mass: 683.30
• IUPAC Name: (2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C39H45N3O6S/c1-4-48-37-20-11-10-19-35(37)42(49(45,46)34-23-21-29(2)22-24-34)28-38(43)41(27-31-15-12-18-33(25-31)47-3)36(26-30-13-6-5-7-14-30)39(44)40-32-16-8-9-17-32/h5-7,10-15,18-25,32,36H,4,8-9,16-17,26-28H2,1-3H3,(H,40,44)/t36-/m0/s1
• InChIKey: DKPXGJKASIDREL-BHVANESWSA-N
• XLogP: 6.30
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.87
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 100544771) is (2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is DKPXGJKASIDREL-BHVANESWSA-N. The full InChI is InChI=1S/C39H45N3O6S/c1-4-48-37-20-11-10-19-35(37)42(49(45,46)34-23-21-29(2)22-24-34)28-38(43)41(27-31-15-12-18-33(25-31)47-3)36(26-30-13-6-5-7-14-30)39(44)40-32-16-8-9-17-32/h5-7,10-15,18-25,32,36H,4,8-9,16-17,26-28H2,1-3H3,(H,40,44)/t36-/m0/s1.

What are the key properties of (2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 683.87 g/mol, XLogP of 6.30, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100544771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).