(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

C30H43N3O6S — CID 100593341

About (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 100593341) has the molecular formula C30H43N3O6S and a molecular weight of 573.76 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
• PubChem CID: 100593341
• Molecular Formula: C30H43N3O6S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.29
• IUPAC Name: (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
• SMILES: CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C30H43N3O6S/c1-5-26(30(35)31-24-14-7-6-8-15-24)32(22-23-13-11-16-25(21-23)38-2)29(34)19-12-20-33(40(4,36)37)27-17-9-10-18-28(27)39-3/h9-11,13,16-18,21,24,26H,5-8,12,14-15,19-20,22H2,1-4H3,(H,31,35)/t26-/m1/s1
• InChIKey: ZTYWYOLAZWOZPQ-AREMUKBSSA-N
• XLogP: 4.51
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (CID 100593341) is (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O.

What is the InChIKey of (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

The InChIKey is ZTYWYOLAZWOZPQ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H43N3O6S/c1-5-26(30(35)31-24-14-7-6-8-15-24)32(22-23-13-11-16-25(21-23)38-2)29(34)19-12-20-33(40(4,36)37)27-17-9-10-18-28(27)39-3/h9-11,13,16-18,21,24,26H,5-8,12,14-15,19-20,22H2,1-4H3,(H,31,35)/t26-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 573.76 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100593341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).