(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide

C35H44FN3O4S — CID 100564137

About (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide (PubChem CID 100564137) has the molecular formula C35H44FN3O4S and a molecular weight of 621.82 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
• PubChem CID: 100564137
• Molecular Formula: C35H44FN3O4S
• Molecular Weight: 621.82 g/mol
• Exact Mass: 621.30
• IUPAC Name: (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
• SMILES: CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C35H44FN3O4S/c1-5-33(35(41)37-30-9-7-6-8-10-30)38(23-27-13-17-29(36)18-14-27)34(40)24-39(31-19-15-28(16-20-31)25(2)3)44(42,43)32-21-11-26(4)12-22-32/h11-22,25,30,33H,5-10,23-24H2,1-4H3,(H,37,41)/t33-/m1/s1
• InChIKey: CVFJOVODEUVELH-MGBGTMOVSA-N
• XLogP: 6.71
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.82
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide (CID 100564137) is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?

The InChIKey is CVFJOVODEUVELH-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H44FN3O4S/c1-5-33(35(41)37-30-9-7-6-8-10-30)38(23-27-13-17-29(36)18-14-27)34(40)24-39(31-19-15-28(16-20-31)25(2)3)44(42,43)32-21-11-26(4)12-22-32/h11-22,25,30,33H,5-10,23-24H2,1-4H3,(H,37,41)/t33-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide has a molecular weight of 621.82 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100564137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).