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

C27H31N5O4S2 — CID 42635527

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-amino-1,3-benzothiazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 42635527) has the molecular formula C27H31N5O4S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-amino-1,3-benzothiazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-amino-1,3-benzothiazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 42635527
• Molecular Formula: C27H31N5O4S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.18
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-amino-1,3-benzothiazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N)sc2c1
• InChI: InChI=1S/C27H31N5O4S2/c1-17(2)13-32(25(34)19-8-9-21-24(11-19)38-26(28)30-21)14-23(33)22(10-18-6-4-3-5-7-18)31-27(35)36-15-20-12-29-16-37-20/h3-9,11-12,16-17,22-23,33H,10,13-15H2,1-2H3,(H2,28,30)(H,31,35)/t22-,23+/m0/s1
• InChIKey: AKIPCTAHXSDOJW-XZOQPEGZSA-N
• XLogP: 4.33
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-amino-1,3-benzothiazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 42635527) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-amino-1,3-benzothiazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

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

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

The InChIKey is AKIPCTAHXSDOJW-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H31N5O4S2/c1-17(2)13-32(25(34)19-8-9-21-24(11-19)38-26(28)30-21)14-23(33)22(10-18-6-4-3-5-7-18)31-27(35)36-15-20-12-29-16-37-20/h3-9,11-12,16-17,22-23,33H,10,13-15H2,1-2H3,(H2,28,30)(H,31,35)/t22-,23+/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-amino-1,3-benzothiazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 553.71 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-amino-1,3-benzothiazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 42635527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).