(2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide

C33H39N3O7S3 — CID 57235138

About (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide

(2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide (PubChem CID 57235138) has the molecular formula C33H39N3O7S3 and a molecular weight of 685.89 g/mol. Its IUPAC name is (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide
• PubChem CID: 57235138
• Molecular Formula: C33H39N3O7S3
• Molecular Weight: 685.89 g/mol
• Exact Mass: 685.20
• IUPAC Name: (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide
• SMILES: CC(C)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)[C@H](C)CS(=O)(=O)CC(=O)c1ccccc1)S(=O)(=O)c1ccc2ncsc2c1
• InChI: InChI=1S/C33H39N3O7S3/c1-23(2)18-36(46(42,43)27-14-15-28-32(17-27)44-22-34-28)19-30(37)29(16-25-10-6-4-7-11-25)35-33(39)24(3)20-45(40,41)21-31(38)26-12-8-5-9-13-26/h4-15,17,22-24,29-30,37H,16,18-21H2,1-3H3,(H,35,39)/t24-,29?,30-/m1/s1
• InChIKey: SPZKOVQWPVGAOB-WIXDFCNRSA-N
• XLogP: 3.97
• TPSA: 150.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.89
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide?

The IUPAC name of (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide (CID 57235138) is (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide.

What is the SMILES notation for (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide?

The canonical SMILES for (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide is CC(C)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)[C@H](C)CS(=O)(=O)CC(=O)c1ccccc1)S(=O)(=O)c1ccc2ncsc2c1.

What is the InChIKey of (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide?

The InChIKey is SPZKOVQWPVGAOB-WIXDFCNRSA-N. The full InChI is InChI=1S/C33H39N3O7S3/c1-23(2)18-36(46(42,43)27-14-15-28-32(17-27)44-22-34-28)19-30(37)29(16-25-10-6-4-7-11-25)35-33(39)24(3)20-45(40,41)21-31(38)26-12-8-5-9-13-26/h4-15,17,22-24,29-30,37H,16,18-21H2,1-3H3,(H,35,39)/t24-,29?,30-/m1/s1.

What are the key properties of (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide?

(2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide has a molecular weight of 685.89 g/mol, XLogP of 3.97, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide is sourced from PubChem (CID 57235138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).