(2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide

C27H37Cl2N3O4S — CID 100703938

About (2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide (PubChem CID 100703938) has the molecular formula C27H37Cl2N3O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
• PubChem CID: 100703938
• Molecular Formula: C27H37Cl2N3O4S
• Molecular Weight: 570.58 g/mol
• Exact Mass: 569.19
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C27H37Cl2N3O4S/c1-6-20(4)30-27(34)24(7-2)31(18-21-11-14-22(28)15-12-21)26(33)9-8-16-32(37(5,35)36)25-17-23(29)13-10-19(25)3/h10-15,17,20,24H,6-9,16,18H2,1-5H3,(H,30,34)/t20-,24+/m0/s1
• InChIKey: IBKKYYSUSRYWHF-GBXCKJPGSA-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 (2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide (CID 100703938) is (2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide?

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

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide?

The InChIKey is IBKKYYSUSRYWHF-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H37Cl2N3O4S/c1-6-20(4)30-27(34)24(7-2)31(18-21-11-14-22(28)15-12-21)26(33)9-8-16-32(37(5,35)36)25-17-23(29)13-10-19(25)3/h10-15,17,20,24H,6-9,16,18H2,1-5H3,(H,30,34)/t20-,24+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]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 (2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100703938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).