(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide

C33H43N3O4S — CID 125100777

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 125100777) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 125100777
• Molecular Formula: C33H43N3O4S
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.30
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H43N3O4S/c1-6-26(5)34-33(38)31(7-2)35(23-22-27-14-10-8-11-15-27)32(37)24-36(29-20-18-28(19-21-29)25(3)4)41(39,40)30-16-12-9-13-17-30/h8-21,25-26,31H,6-7,22-24H2,1-5H3,(H,34,38)/t26-,31-/m0/s1
• InChIKey: UYRPHWWWELHHLS-HVNZXBJASA-N
• XLogP: 5.77
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide (CID 125100777) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide?

The InChIKey is UYRPHWWWELHHLS-HVNZXBJASA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-6-26(5)34-33(38)31(7-2)35(23-22-27-14-10-8-11-15-27)32(37)24-36(29-20-18-28(19-21-29)25(3)4)41(39,40)30-16-12-9-13-17-30/h8-21,25-26,31H,6-7,22-24H2,1-5H3,(H,34,38)/t26-,31-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 577.79 g/mol, XLogP of 5.77, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 125100777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).