2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C40H55N5O7S2 — CID 126734189

About 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 126734189) has the molecular formula C40H55N5O7S2 and a molecular weight of 782.04 g/mol. Its IUPAC name is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 126734189
• Molecular Formula: C40H55N5O7S2
• Molecular Weight: 782.04 g/mol
• Exact Mass: 781.35
• IUPAC Name: 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C2COC3OC1CC3C2)S(=O)(=O)c1ccc2nc(NC3CCN(C4CCCC4)CC3)sc2c1
• InChI: InChI=1S/C40H55N5O7S2/c1-25(2)22-45(54(48,49)31-12-13-32-36(21-31)53-39(42-32)41-29-14-16-44(17-15-29)30-10-6-7-11-30)23-34(46)33(18-26-8-4-3-5-9-26)43-40(47)52-37-28-19-27-20-35(37)51-38(27)50-24-28/h3-5,8-9,12-13,21,25,27-30,33-35,37-38,46H,6-7,10-11,14-20,22-24H2,1-2H3,(H,41,42)(H,43,47)/t27?,28?,33-,34+,35?,37?,38?/m0/s1
• InChIKey: VRTCTASBDAJION-DHYFHOHSSA-N
• XLogP: 5.61
• TPSA: 142.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.04
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 126734189) is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C2COC3OC1CC3C2)S(=O)(=O)c1ccc2nc(NC3CCN(C4CCCC4)CC3)sc2c1.

What is the InChIKey of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is VRTCTASBDAJION-DHYFHOHSSA-N. The full InChI is InChI=1S/C40H55N5O7S2/c1-25(2)22-45(54(48,49)31-12-13-32-36(21-31)53-39(42-32)41-29-14-16-44(17-15-29)30-10-6-7-11-30)23-34(46)33(18-26-8-4-3-5-9-26)43-40(47)52-37-28-19-27-20-35(37)51-38(27)50-24-28/h3-5,8-9,12-13,21,25,27-30,33-35,37-38,46H,6-7,10-11,14-20,22-24H2,1-2H3,(H,41,42)(H,43,47)/t27?,28?,33-,34+,35?,37?,38?/m0/s1.

What are the key properties of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 782.04 g/mol, XLogP of 5.61, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 126734189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).