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

C33H45N3O7S — CID 126734187

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

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[[4-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 126734187) has the molecular formula C33H45N3O7S and a molecular weight of 627.80 g/mol. Its IUPAC name is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[[4-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-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-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 126734187
• Molecular Formula: C33H45N3O7S
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.30
• IUPAC Name: 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[[4-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CNC1(c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3C4COC5OC3CC5C4)cc2)CC1
• InChI: InChI=1S/C33H45N3O7S/c1-21(2)18-36(44(39,40)26-11-9-25(10-12-26)33(34-3)13-14-33)19-28(37)27(15-22-7-5-4-6-8-22)35-32(38)43-30-24-16-23-17-29(30)42-31(23)41-20-24/h4-12,21,23-24,27-31,34,37H,13-20H2,1-3H3,(H,35,38)/t23?,24?,27-,28+,29?,30?,31?/m0/s1
• InChIKey: ZRURKXATPYLGID-PCOIWBPSSA-N
• XLogP: 3.39
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-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-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 126734187) is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[[4-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-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-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-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-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CNC1(c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3C4COC5OC3CC5C4)cc2)CC1.

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

The InChIKey is ZRURKXATPYLGID-PCOIWBPSSA-N. The full InChI is InChI=1S/C33H45N3O7S/c1-21(2)18-36(44(39,40)26-11-9-25(10-12-26)33(34-3)13-14-33)19-28(37)27(15-22-7-5-4-6-8-22)35-32(38)43-30-24-16-23-17-29(30)42-31(23)41-20-24/h4-12,21,23-24,27-31,34,37H,13-20H2,1-3H3,(H,35,38)/t23?,24?,27-,28+,29?,30?,31?/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-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[[4-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 627.80 g/mol, XLogP of 3.39, 13 rotatable bonds, 3 hydrogen bond donors, and 8 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-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 126734187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).