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

C41H49N3O4S — CID 100582210

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

(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100582210) has the molecular formula C41H49N3O4S and a molecular weight of 679.93 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100582210
• Molecular Formula: C41H49N3O4S
• Molecular Weight: 679.93 g/mol
• Exact Mass: 679.34
• IUPAC Name: (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C41H49N3O4S/c1-30(2)35-20-22-37(23-21-35)44(49(47,48)38-24-18-31(3)19-25-38)29-40(45)43(28-34-15-11-12-32(4)26-34)39(27-33-13-7-5-8-14-33)41(46)42-36-16-9-6-10-17-36/h5,7-8,11-15,18-26,30,36,39H,6,9-10,16-17,27-29H2,1-4H3,(H,42,46)/t39-/m0/s1
• InChIKey: UHYBUQSJSFBAGM-KDXMTYKHSA-N
• XLogP: 7.71
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.93
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (CID 100582210) is (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)cc1.

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

The InChIKey is UHYBUQSJSFBAGM-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H49N3O4S/c1-30(2)35-20-22-37(23-21-35)44(49(47,48)38-24-18-31(3)19-25-38)29-40(45)43(28-34-15-11-12-32(4)26-34)39(27-33-13-7-5-8-14-33)41(46)42-36-16-9-6-10-17-36/h5,7-8,11-15,18-26,30,36,39H,6,9-10,16-17,27-29H2,1-4H3,(H,42,46)/t39-/m0/s1.

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

(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 679.93 g/mol, XLogP of 7.71, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100582210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).