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

C32H41N3O4S — CID 125098891

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

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 125098891) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 125098891
• Molecular Formula: C32H41N3O4S
• Molecular Weight: 563.76 g/mol
• Exact Mass: 563.28
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C32H41N3O4S/c1-6-25(5)33-32(37)30(8-3)34(22-27-15-13-12-14-24(27)4)31(36)23-35(28-20-18-26(7-2)19-21-28)40(38,39)29-16-10-9-11-17-29/h9-21,25,30H,6-8,22-23H2,1-5H3,(H,33,37)/t25-,30+/m0/s1
• InChIKey: SOSJNFSYRLSCGD-SETSBSEESA-N
• XLogP: 5.47
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.76
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 125098891) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

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

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccccc2)cc1.

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

The InChIKey is SOSJNFSYRLSCGD-SETSBSEESA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-6-25(5)33-32(37)30(8-3)34(22-27-15-13-12-14-24(27)4)31(36)23-35(28-20-18-26(7-2)19-21-28)40(38,39)29-16-10-9-11-17-29/h9-21,25,30H,6-8,22-23H2,1-5H3,(H,33,37)/t25-,30+/m0/s1.

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

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 563.76 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 125098891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).