(2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C34H43N3O4S — CID 100575091

About (2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100575091) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100575091
• Molecular Formula: C34H43N3O4S
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.30
• IUPAC Name: (2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CC(C)c1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C34H43N3O4S/c1-26(2)30-21-13-14-22-31(30)37(42(3,40)41)25-33(38)36(24-28-17-9-5-10-18-28)32(23-27-15-7-4-8-16-27)34(39)35-29-19-11-6-12-20-29/h4-5,7-10,13-18,21-22,26,29,32H,6,11-12,19-20,23-25H2,1-3H3,(H,35,39)/t32-/m0/s1
• InChIKey: MQFRZMPCWSXAQY-YTTGMZPUSA-N
• XLogP: 5.66
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.80
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100575091) is (2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)c1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is MQFRZMPCWSXAQY-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-26(2)30-21-13-14-22-31(30)37(42(3,40)41)25-33(38)36(24-28-17-9-5-10-18-28)32(23-27-15-7-4-8-16-27)34(39)35-29-19-11-6-12-20-29/h4-5,7-10,13-18,21-22,26,29,32H,6,11-12,19-20,23-25H2,1-3H3,(H,35,39)/t32-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 589.80 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100575091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).