(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

C27H37Cl2N3O4S — CID 125092605

About (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 125092605) has the molecular formula C27H37Cl2N3O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
• PubChem CID: 125092605
• Molecular Formula: C27H37Cl2N3O4S
• Molecular Weight: 570.58 g/mol
• Exact Mass: 569.19
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
• InChI: InChI=1S/C27H37Cl2N3O4S/c1-6-20(4)30-27(34)25(7-2)31(18-22-23(28)10-8-11-24(22)29)26(33)12-9-17-32(37(5,35)36)21-15-13-19(3)14-16-21/h8,10-11,13-16,20,25H,6-7,9,12,17-18H2,1-5H3,(H,30,34)/t20-,25+/m1/s1
• InChIKey: NLFGHKNKWRUPFP-NLFFAJNJSA-N
• XLogP: 5.57
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 125092605) is (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The InChIKey is NLFGHKNKWRUPFP-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H37Cl2N3O4S/c1-6-20(4)30-27(34)25(7-2)31(18-22-23(28)10-8-11-24(22)29)26(33)12-9-17-32(37(5,35)36)21-15-13-19(3)14-16-21/h8,10-11,13-16,20,25H,6-7,9,12,17-18H2,1-5H3,(H,30,34)/t20-,25+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 570.58 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 125092605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).