(2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide

C28H41N3O4S — CID 100651715

About (2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100651715) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is (2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 100651715
• Molecular Formula: C28H41N3O4S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.28
• IUPAC Name: (2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
• InChI: InChI=1S/C28H41N3O4S/c1-7-23(5)29-28(33)26(8-2)30(20-24-13-10-9-11-14-24)27(32)15-12-16-31(36(6,34)35)25-18-21(3)17-22(4)19-25/h9-11,13-14,17-19,23,26H,7-8,12,15-16,20H2,1-6H3,(H,29,33)/t23-,26+/m0/s1
• InChIKey: SROHZUKKZZKQHB-JYFHCDHNSA-N
• XLogP: 4.57
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The IUPAC name of (2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100651715) is (2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide.

What is the SMILES notation for (2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The canonical SMILES for (2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The InChIKey is SROHZUKKZZKQHB-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-7-23(5)29-28(33)26(8-2)30(20-24-13-10-9-11-14-24)27(32)15-12-16-31(36(6,34)35)25-18-21(3)17-22(4)19-25/h9-11,13-14,17-19,23,26H,7-8,12,15-16,20H2,1-6H3,(H,29,33)/t23-,26+/m0/s1.

What are the key properties of (2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide?

(2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 515.72 g/mol, XLogP of 4.57, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100651715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).