(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

C27H39N3O4S — CID 100685869

About (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100685869) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
• PubChem CID: 100685869
• Molecular Formula: C27H39N3O4S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.27
• IUPAC Name: (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H39N3O4S/c1-6-22(4)28-27(32)25(7-2)30(20-23-17-15-21(3)16-18-23)26(31)14-11-19-29(5)35(33,34)24-12-9-8-10-13-24/h8-10,12-13,15-18,22,25H,6-7,11,14,19-20H2,1-5H3,(H,28,32)/t22-,25-/m1/s1
• InChIKey: IKTQYOFWKPUSPW-RCZVLFRGSA-N
• XLogP: 4.12
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The IUPAC name of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100685869) is (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

What is the SMILES notation for (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The canonical SMILES for (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The InChIKey is IKTQYOFWKPUSPW-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-6-22(4)28-27(32)25(7-2)30(20-23-17-15-21(3)16-18-23)26(31)14-11-19-29(5)35(33,34)24-12-9-8-10-13-24/h8-10,12-13,15-18,22,25H,6-7,11,14,19-20H2,1-5H3,(H,28,32)/t22-,25-/m1/s1.

What are the key properties of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?

(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 501.69 g/mol, XLogP of 4.12, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100685869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).