1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate

C91H115N17O19S6 — CID 87921750

About 1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 87921750) has the molecular formula C91H115N17O19S6 and a molecular weight of 1943.42 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 87921750
• Molecular Formula: C91H115N17O19S6
• Molecular Weight: 1943.42 g/mol
• Exact Mass: 1941.69
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C(Cc1ccccc1)C(O)CNC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(NC(=O)CN(C)C)oc2c1.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(N3CCCCC3)oc2c1.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(N3CCNCC3)oc2c1
• InChI: InChI=1S/C31H39N5O6S2.C30H38N6O7S2.C30H38N6O6S2/c1-22(2)18-36(44(39,40)25-11-12-26-29(16-25)42-30(33-26)35-13-7-4-8-14-35)19-28(37)27(15-23-9-5-3-6-10-23)34-31(38)41-20-24-17-32-21-43-24;1-20(2)16-36(45(40,41)23-10-11-24-27(13-23)43-29(33-24)34-28(38)17-35(3)4)25(12-21-8-6-5-7-9-21)26(37)15-32-30(39)42-18-22-14-31-19-44-22;1-21(2)17-36(44(39,40)24-8-9-25-28(15-24)42-29(33-25)35-12-10-31-11-13-35)18-27(37)26(14-22-6-4-3-5-7-22)34-30(38)41-19-23-16-32-20-43-23/h3,5-6,9-12,16-17,21-22,27-28,37H,4,7-8,13-15,18-20H2,1-2H3,(H,34,38);5-11,13-14,19-20,25-26,37H,12,15-18H2,1-4H3,(H,32,39)(H,33,34,38);3-9,15-16,20-21,26-27,31,37H,10-14,17-19H2,1-2H3,(H,34,38)
• InChIKey: XUYBFVKYQSICRQ-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 455.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 41
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1943.42
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (CID 87921750) is 1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C(Cc1ccccc1)C(O)CNC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(NC(=O)CN(C)C)oc2c1.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(N3CCCCC3)oc2c1.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(N3CCNCC3)oc2c1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is XUYBFVKYQSICRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6S2.C30H38N6O7S2.C30H38N6O6S2/c1-22(2)18-36(44(39,40)25-11-12-26-29(16-25)42-30(33-26)35-13-7-4-8-14-35)19-28(37)27(15-23-9-5-3-6-10-23)34-31(38)41-20-24-17-32-21-43-24;1-20(2)16-36(45(40,41)23-10-11-24-27(13-23)43-29(33-24)34-28(38)17-35(3)4)25(12-21-8-6-5-7-9-21)26(37)15-32-30(39)42-18-22-14-31-19-44-22;1-21(2)17-36(44(39,40)24-8-9-25-28(15-24)42-29(33-25)35-12-10-31-11-13-35)18-27(37)26(14-22-6-4-3-5-7-22)34-30(38)41-19-23-16-32-20-43-23/h3,5-6,9-12,16-17,21-22,27-28,37H,4,7-8,13-15,18-20H2,1-2H3,(H,34,38);5-11,13-14,19-20,25-26,37H,12,15-18H2,1-4H3,(H,32,39)(H,33,34,38);3-9,15-16,20-21,26-27,31,37H,10-14,17-19H2,1-2H3,(H,34,38).

What are the key properties of 1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 1943.42 g/mol, XLogP of 11.39, 41 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[3-[[2-[[2-(dimethylamino)acetyl]amino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-2-hydroxy-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperazin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-piperidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 87921750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).