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

C28H40ClN3O6S — CID 100506772

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

(2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 100506772) has the molecular formula C28H40ClN3O6S and a molecular weight of 582.16 g/mol. Its IUPAC name is (2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 100506772
• Molecular Formula: C28H40ClN3O6S
• Molecular Weight: 582.16 g/mol
• Exact Mass: 581.23
• IUPAC Name: (2R)-2-[4-(3-chloro-4-methoxy-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(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C28H40ClN3O6S/c1-7-25(28(34)30-18-20(2)3)31(19-21-10-13-23(37-4)14-11-21)27(33)9-8-16-32(39(6,35)36)22-12-15-26(38-5)24(29)17-22/h10-15,17,20,25H,7-9,16,18-19H2,1-6H3,(H,30,34)/t25-/m1/s1
• InChIKey: KNCGZZQUEMSOAV-RUZDIDTESA-N
• XLogP: 4.48
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.16
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 100506772) is (2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

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

The canonical SMILES for (2R)-2-[4-(3-chloro-4-methoxy-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(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.

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

The InChIKey is KNCGZZQUEMSOAV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H40ClN3O6S/c1-7-25(28(34)30-18-20(2)3)31(19-21-10-13-23(37-4)14-11-21)27(33)9-8-16-32(39(6,35)36)22-12-15-26(38-5)24(29)17-22/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-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

(2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 582.16 g/mol, XLogP of 4.48, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100506772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).