(2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C39H45N3O5S — CID 100587909

About (2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100587909) has the molecular formula C39H45N3O5S and a molecular weight of 667.87 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100587909
• Molecular Formula: C39H45N3O5S
• Molecular Weight: 667.87 g/mol
• Exact Mass: 667.31
• IUPAC Name: (2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C39H45N3O5S/c1-29-14-18-32(19-15-29)27-41(37(26-31-10-6-4-7-11-31)39(44)40-33-12-8-5-9-13-33)38(43)28-42(34-20-16-30(2)17-21-34)48(45,46)36-24-22-35(47-3)23-25-36/h4,6-7,10-11,14-25,33,37H,5,8-9,12-13,26-28H2,1-3H3,(H,40,44)/t37-/m0/s1
• InChIKey: HQLXQQVVQFRDIK-QNGWXLTQSA-N
• XLogP: 6.60
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.87
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100587909) is (2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is HQLXQQVVQFRDIK-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H45N3O5S/c1-29-14-18-32(19-15-29)27-41(37(26-31-10-6-4-7-11-31)39(44)40-33-12-8-5-9-13-33)38(43)28-42(34-20-16-30(2)17-21-34)48(45,46)36-24-22-35(47-3)23-25-36/h4,6-7,10-11,14-25,33,37H,5,8-9,12-13,26-28H2,1-3H3,(H,40,44)/t37-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

(2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 667.87 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100587909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).