1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C33H42N6O6S3 — CID 509748

About 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 509748) has the molecular formula C33H42N6O6S3 and a molecular weight of 714.94 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 509748
• Molecular Formula: C33H42N6O6S3
• Molecular Weight: 714.94 g/mol
• Exact Mass: 714.23
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(NC(=O)C3CCCN(C)C3)sc2c1
• InChI: InChI=1S/C33H42N6O6S3/c1-22(2)17-39(19-29(40)28(14-23-8-5-4-6-9-23)36-33(42)45-20-25-16-34-21-46-25)48(43,44)26-11-12-27-30(15-26)47-32(35-27)37-31(41)24-10-7-13-38(3)18-24/h4-6,8-9,11-12,15-16,21-22,24,28-29,40H,7,10,13-14,17-20H2,1-3H3,(H,36,42)(H,35,37,41)/t24?,28-,29+/m0/s1
• InChIKey: JVKYRLWPJTWKCO-RENJQWLISA-N
• XLogP: 4.58
• TPSA: 154.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.94
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 509748) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(NC(=O)C3CCCN(C)C3)sc2c1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is JVKYRLWPJTWKCO-RENJQWLISA-N. The full InChI is InChI=1S/C33H42N6O6S3/c1-22(2)17-39(19-29(40)28(14-23-8-5-4-6-9-23)36-33(42)45-20-25-16-34-21-46-25)48(43,44)26-11-12-27-30(15-26)47-32(35-27)37-31(41)24-10-7-13-38(3)18-24/h4-6,8-9,11-12,15-16,21-22,24,28-29,40H,7,10,13-14,17-20H2,1-3H3,(H,36,42)(H,35,37,41)/t24?,28-,29+/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 714.94 g/mol, XLogP of 4.58, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 509748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).