(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide

C35H43Cl2N3O4S — CID 100577358

About (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide (PubChem CID 100577358) has the molecular formula C35H43Cl2N3O4S and a molecular weight of 672.72 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
• PubChem CID: 100577358
• Molecular Formula: C35H43Cl2N3O4S
• Molecular Weight: 672.72 g/mol
• Exact Mass: 671.24
• IUPAC Name: (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
• SMILES: CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C35H43Cl2N3O4S/c1-5-33(35(42)38-28-9-7-6-8-10-28)39(22-26-13-20-31(36)32(37)21-26)34(41)23-40(29-16-14-27(15-17-29)24(2)3)45(43,44)30-18-11-25(4)12-19-30/h11-21,24,28,33H,5-10,22-23H2,1-4H3,(H,38,42)/t33-/m1/s1
• InChIKey: KGCUQQWSFXRHSE-MGBGTMOVSA-N
• XLogP: 7.88
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.72
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide (CID 100577358) is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide.

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

The canonical SMILES for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?

The InChIKey is KGCUQQWSFXRHSE-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H43Cl2N3O4S/c1-5-33(35(42)38-28-9-7-6-8-10-28)39(22-26-13-20-31(36)32(37)21-26)34(41)23-40(29-16-14-27(15-17-29)24(2)3)45(43,44)30-18-11-25(4)12-19-30/h11-21,24,28,33H,5-10,22-23H2,1-4H3,(H,38,42)/t33-/m1/s1.

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

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide has a molecular weight of 672.72 g/mol, XLogP of 7.88, 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-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100577358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).