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

C33H36N6O6S3 — CID 509747

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(pyridine-4-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 509747) has the molecular formula C33H36N6O6S3 and a molecular weight of 708.89 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(pyridine-4-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(pyridine-4-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 509747
• Molecular Formula: C33H36N6O6S3
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.19
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(pyridine-4-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(N(C)C(=O)c3ccncc3)sc2c1
• InChI: InChI=1S/C33H36N6O6S3/c1-22(2)18-39(19-29(40)28(15-23-7-5-4-6-8-23)37-33(42)45-20-25-17-35-21-46-25)48(43,44)26-9-10-27-30(16-26)47-32(36-27)38(3)31(41)24-11-13-34-14-12-24/h4-14,16-17,21-22,28-29,40H,15,18-20H2,1-3H3,(H,37,42)/t28-,29+/m0/s1
• InChIKey: QLRRTKKUTQCLAI-URLMMPGGSA-N
• XLogP: 4.97
• TPSA: 154.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
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-methylpropyl-[[2-[methyl(pyridine-4-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(pyridine-4-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (CID 509747) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(pyridine-4-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(pyridine-4-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(N(C)C(=O)c3ccncc3)sc2c1.

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

The InChIKey is QLRRTKKUTQCLAI-URLMMPGGSA-N. The full InChI is InChI=1S/C33H36N6O6S3/c1-22(2)18-39(19-29(40)28(15-23-7-5-4-6-8-23)37-33(42)45-20-25-17-35-21-46-25)48(43,44)26-9-10-27-30(16-26)47-32(36-27)38(3)31(41)24-11-13-34-14-12-24/h4-14,16-17,21-22,28-29,40H,15,18-20H2,1-3H3,(H,37,42)/t28-,29+/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(pyridine-4-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 708.89 g/mol, XLogP of 4.97, 14 rotatable bonds, 2 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-methylpropyl-[[2-[methyl(pyridine-4-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 509747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).