(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

C27H37Cl2N3O5S — CID 100733964

About (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 100733964) has the molecular formula C27H37Cl2N3O5S and a molecular weight of 586.58 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
• PubChem CID: 100733964
• Molecular Formula: C27H37Cl2N3O5S
• Molecular Weight: 586.58 g/mol
• Exact Mass: 585.18
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
• InChI: InChI=1S/C27H37Cl2N3O5S/c1-6-19(3)30-27(34)25(7-2)31(18-20-10-15-23(28)24(29)17-20)26(33)9-8-16-32(38(5,35)36)21-11-13-22(37-4)14-12-21/h10-15,17,19,25H,6-9,16,18H2,1-5H3,(H,30,34)/t19-,25-/m1/s1
• InChIKey: DCHKINSYVGOUQI-KBMIEXCESA-N
• XLogP: 5.27
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 100733964) is (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.

What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The InChIKey is DCHKINSYVGOUQI-KBMIEXCESA-N. The full InChI is InChI=1S/C27H37Cl2N3O5S/c1-6-19(3)30-27(34)25(7-2)31(18-20-10-15-23(28)24(29)17-20)26(33)9-8-16-32(38(5,35)36)21-11-13-22(37-4)14-12-21/h10-15,17,19,25H,6-9,16,18H2,1-5H3,(H,30,34)/t19-,25-/m1/s1.

What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 586.58 g/mol, XLogP of 5.27, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 100733964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).