(2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

C28H41N3O6S — CID 125045359

About (2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 125045359) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is (2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 125045359
• Molecular Formula: C28H41N3O6S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.27
• IUPAC Name: (2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C28H41N3O6S/c1-7-24(28(33)29-21(3)4)30(20-22-13-11-14-23(19-22)36-5)27(32)17-12-18-31(38(6,34)35)25-15-9-10-16-26(25)37-8-2/h9-11,13-16,19,21,24H,7-8,12,17-18,20H2,1-6H3,(H,29,33)/t24-/m1/s1
• InChIKey: BYVJGWCXYPVCOV-XMMPIXPASA-N
• XLogP: 3.97
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of (2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 125045359) is (2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for (2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for (2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is BYVJGWCXYPVCOV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-7-24(28(33)29-21(3)4)30(20-22-13-11-14-23(19-22)36-5)27(32)17-12-18-31(38(6,34)35)25-15-9-10-16-26(25)37-8-2/h9-11,13-16,19,21,24H,7-8,12,17-18,20H2,1-6H3,(H,29,33)/t24-/m1/s1.

What are the key properties of (2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?

(2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 547.72 g/mol, XLogP of 3.97, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 125045359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).