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

C26H35Cl2N3O4S — CID 100724340

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

(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100724340) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 100724340
• Molecular Formula: C26H35Cl2N3O4S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 555.17
• IUPAC Name: (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H35Cl2N3O4S/c1-5-19(3)29-26(33)24(6-2)31(18-20-14-15-21(27)17-23(20)28)25(32)13-10-16-30(4)36(34,35)22-11-8-7-9-12-22/h7-9,11-12,14-15,17,19,24H,5-6,10,13,16,18H2,1-4H3,(H,29,33)/t19-,24+/m0/s1
• InChIKey: ROVQCFGGCNSMBY-YADARESESA-N
• XLogP: 5.12
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	5.12
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-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The IUPAC name of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100724340) is (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

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

The canonical SMILES for (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.

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

The InChIKey is ROVQCFGGCNSMBY-YADARESESA-N. The full InChI is InChI=1S/C26H35Cl2N3O4S/c1-5-19(3)29-26(33)24(6-2)31(18-20-14-15-21(27)17-23(20)28)25(32)13-10-16-30(4)36(34,35)22-11-8-7-9-12-22/h7-9,11-12,14-15,17,19,24H,5-6,10,13,16,18H2,1-4H3,(H,29,33)/t19-,24+/m0/s1.

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

(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 556.56 g/mol, XLogP of 5.12, 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-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100724340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).