(2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C28H40ClN3O5S — CID 100506750

About (2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

(2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 100506750) has the molecular formula C28H40ClN3O5S and a molecular weight of 566.16 g/mol. Its IUPAC name is (2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 100506750
• Molecular Formula: C28H40ClN3O5S
• Molecular Weight: 566.16 g/mol
• Exact Mass: 565.24
• IUPAC Name: (2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C28H40ClN3O5S/c1-7-25(28(34)30-18-20(2)3)31(19-22-11-14-24(37-5)15-12-22)27(33)9-8-16-32(38(6,35)36)26-17-23(29)13-10-21(26)4/h10-15,17,20,25H,7-9,16,18-19H2,1-6H3,(H,30,34)/t25-/m1/s1
• InChIKey: BAWIMKUGRCENOJ-RUZDIDTESA-N
• XLogP: 4.78
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.16
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of (2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 100506750) is (2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for (2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for (2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The InChIKey is BAWIMKUGRCENOJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H40ClN3O5S/c1-7-25(28(34)30-18-20(2)3)31(19-22-11-14-24(37-5)15-12-22)27(33)9-8-16-32(38(6,35)36)26-17-23(29)13-10-21(26)4/h10-15,17,20,25H,7-9,16,18-19H2,1-6H3,(H,30,34)/t25-/m1/s1.

What are the key properties of (2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

(2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 566.16 g/mol, XLogP of 4.78, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100506750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).