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

C39H45N3O6S2 — CID 100545612

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

(2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100545612) has the molecular formula C39H45N3O6S2 and a molecular weight of 715.94 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100545612
• Molecular Formula: C39H45N3O6S2
• Molecular Weight: 715.94 g/mol
• Exact Mass: 715.27
• IUPAC Name: (2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1
• InChI: InChI=1S/C39H45N3O6S2/c1-4-48-33-19-17-32(18-20-33)42(50(45,46)36-23-21-35(49-3)22-24-36)28-38(43)41(27-30-13-10-16-34(25-30)47-2)37(26-29-11-6-5-7-12-29)39(44)40-31-14-8-9-15-31/h5-7,10-13,16-25,31,37H,4,8-9,14-15,26-28H2,1-3H3,(H,40,44)/t37-/m0/s1
• InChIKey: HLZVPUAYNYCZJW-QNGWXLTQSA-N
• XLogP: 6.71
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.94
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 100545612) is (2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1.

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

The InChIKey is HLZVPUAYNYCZJW-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H45N3O6S2/c1-4-48-33-19-17-32(18-20-33)42(50(45,46)36-23-21-35(49-3)22-24-36)28-38(43)41(27-30-13-10-16-34(25-30)47-2)37(26-29-11-6-5-7-12-29)39(44)40-31-14-8-9-15-31/h5-7,10-13,16-25,31,37H,4,8-9,14-15,26-28H2,1-3H3,(H,40,44)/t37-/m0/s1.

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

(2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 715.94 g/mol, XLogP of 6.71, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100545612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).