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

C32H40N4O6S3 — CID 57237416

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

(2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide (PubChem CID 57237416) has the molecular formula C32H40N4O6S3 and a molecular weight of 672.90 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-(2-pyridin-4-ylethylsulfonyl)propanamide.

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-(2-pyridin-4-ylethylsulfonyl)propanamide
• PubChem CID: 57237416
• Molecular Formula: C32H40N4O6S3
• Molecular Weight: 672.90 g/mol
• Exact Mass: 672.21
• IUPAC Name: (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide
• SMILES: CC(C)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)[C@H](C)CS(=O)(=O)CCc1ccncc1)S(=O)(=O)c1ccc2ncsc2c1
• InChI: InChI=1S/C32H40N4O6S3/c1-23(2)19-36(45(41,42)27-9-10-28-31(18-27)43-22-34-28)20-30(37)29(17-26-7-5-4-6-8-26)35-32(38)24(3)21-44(39,40)16-13-25-11-14-33-15-12-25/h4-12,14-15,18,22-24,29-30,37H,13,16-17,19-21H2,1-3H3,(H,35,38)/t24-,29?,30-/m1/s1
• InChIKey: AQBKOQKAQALSQP-WIXDFCNRSA-N
• XLogP: 3.72
• TPSA: 146.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.90
LogP ≤ 5	3.72
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-(2-pyridin-4-ylethylsulfonyl)propanamide?

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-(2-pyridin-4-ylethylsulfonyl)propanamide (CID 57237416) is (2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide.

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-(2-pyridin-4-ylethylsulfonyl)propanamide?

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-(2-pyridin-4-ylethylsulfonyl)propanamide is CC(C)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)[C@H](C)CS(=O)(=O)CCc1ccncc1)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-(2-pyridin-4-ylethylsulfonyl)propanamide?

The InChIKey is AQBKOQKAQALSQP-WIXDFCNRSA-N. The full InChI is InChI=1S/C32H40N4O6S3/c1-23(2)19-36(45(41,42)27-9-10-28-31(18-27)43-22-34-28)20-30(37)29(17-26-7-5-4-6-8-26)35-32(38)24(3)21-44(39,40)16-13-25-11-14-33-15-12-25/h4-12,14-15,18,22-24,29-30,37H,13,16-17,19-21H2,1-3H3,(H,35,38)/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-(2-pyridin-4-ylethylsulfonyl)propanamide?

(2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide has a molecular weight of 672.90 g/mol, XLogP of 3.72, 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-(2-pyridin-4-ylethylsulfonyl)propanamide is sourced from PubChem (CID 57237416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).