2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate

C31H41N3O8S — CID 126734224

About 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 126734224) has the molecular formula C31H41N3O8S and a molecular weight of 615.75 g/mol. Its IUPAC name is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 126734224
• Molecular Formula: C31H41N3O8S
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.26
• IUPAC Name: 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2C3COC4OC2CC4C3)C2CCNCC2)cc1
• InChI: InChI=1S/C31H41N3O8S/c1-39-24-7-9-25(10-8-24)43(37,38)34(23-11-13-32-14-12-23)18-27(35)26(15-20-5-3-2-4-6-20)33-31(36)42-29-22-16-21-17-28(29)41-30(21)40-19-22/h2-10,21-23,26-30,32,35H,11-19H2,1H3,(H,33,36)/t21?,22?,26-,27+,28?,29?,30?/m0/s1
• InChIKey: GJONJXWERODMMO-YSYNKIMDSA-N
• XLogP: 2.29
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate (CID 126734224) is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-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)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2C3COC4OC2CC4C3)C2CCNCC2)cc1.

What is the InChIKey of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is GJONJXWERODMMO-YSYNKIMDSA-N. The full InChI is InChI=1S/C31H41N3O8S/c1-39-24-7-9-25(10-8-24)43(37,38)34(23-11-13-32-14-12-23)18-27(35)26(15-20-5-3-2-4-6-20)33-31(36)42-29-22-16-21-17-28(29)41-30(21)40-19-22/h2-10,21-23,26-30,32,35H,11-19H2,1H3,(H,33,36)/t21?,22?,26-,27+,28?,29?,30?/m0/s1.

What are the key properties of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate?

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 615.75 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 126734224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).