[(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C32H44N2O8S — CID 166752107

About [(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 166752107) has the molecular formula C32H44N2O8S and a molecular weight of 616.78 g/mol. Its IUPAC name is [(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 166752107
• Molecular Formula: C32H44N2O8S
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.28
• IUPAC Name: [(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC[C@]12CC3O[C@H]1OC[C@H]2CC3OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C32H44N2O8S/c1-5-32-17-29-28(16-23(32)20-40-30(32)41-29)42-31(36)33-26(15-22-9-7-6-8-10-22)27(35)19-34(18-21(2)3)43(37,38)25-13-11-24(39-4)12-14-25/h6-14,21,23,26-30,35H,5,15-20H2,1-4H3,(H,33,36)/t23-,26+,27-,28?,29?,30-,32-/m1/s1
• InChIKey: OFGCOCQBFIQVCE-FLNCSFNISA-N
• XLogP: 3.97
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 166752107) is [(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC[C@]12CC3O[C@H]1OC[C@H]2CC3OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of [(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is OFGCOCQBFIQVCE-FLNCSFNISA-N. The full InChI is InChI=1S/C32H44N2O8S/c1-5-32-17-29-28(16-23(32)20-40-30(32)41-29)42-31(36)33-26(15-22-9-7-6-8-10-22)27(35)19-34(18-21(2)3)43(37,38)25-13-11-24(39-4)12-14-25/h6-14,21,23,26-30,35H,5,15-20H2,1-4H3,(H,33,36)/t23-,26+,27-,28?,29?,30-,32-/m1/s1.

What are the key properties of [(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

[(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 616.78 g/mol, XLogP of 3.97, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7R,8R)-8-ethyl-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 166752107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).