3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C31H42N2O8S — CID 118520877

About 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 118520877) has the molecular formula C31H42N2O8S and a molecular weight of 602.75 g/mol. Its IUPAC name is 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 118520877
• Molecular Formula: C31H42N2O8S
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.27
• IUPAC Name: 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2C3CCC4C(OC3)OCC42)cc1
• InChI: InChI=1S/C31H42N2O8S/c1-20(2)16-33(42(36,37)24-12-10-23(38-3)11-13-24)17-28(34)27(15-21-7-5-4-6-8-21)32-31(35)41-29-22-9-14-25-26(29)19-40-30(25)39-18-22/h4-8,10-13,20,22,25-30,34H,9,14-19H2,1-3H3,(H,32,35)/t22?,25?,26?,27-,28+,29?,30?/m0/s1
• InChIKey: YHTGBZZPGZPYDZ-YSOLMIEHSA-N
• XLogP: 3.44
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 118520877) is 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2C3CCC4C(OC3)OCC42)cc1.

What is the InChIKey of 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is YHTGBZZPGZPYDZ-YSOLMIEHSA-N. The full InChI is InChI=1S/C31H42N2O8S/c1-20(2)16-33(42(36,37)24-12-10-23(38-3)11-13-24)17-28(34)27(15-21-7-5-4-6-8-21)32-31(35)41-29-22-9-14-25-26(29)19-40-30(25)39-18-22/h4-8,10-13,20,22,25-30,34H,9,14-19H2,1-3H3,(H,32,35)/t22?,25?,26?,27-,28+,29?,30?/m0/s1.

What are the key properties of 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 602.75 g/mol, XLogP of 3.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 118520877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).