2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide

C33H41N3O7S — CID 154650171

About 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide

2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide (PubChem CID 154650171) has the molecular formula C33H41N3O7S and a molecular weight of 623.77 g/mol. Its IUPAC name is 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide
• PubChem CID: 154650171
• Molecular Formula: C33H41N3O7S
• Molecular Weight: 623.77 g/mol
• Exact Mass: 623.27
• IUPAC Name: 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2)S(=O)(=O)c1ccc(-c2cnco2)cc1
• InChI: InChI=1S/C33H41N3O7S/c1-21(2)16-36(44(39,40)25-10-8-23(9-11-25)31-15-34-20-43-31)17-30(37)29(12-22-6-4-3-5-7-22)35-32(38)14-26-24-13-27-28(26)19-42-33(27)41-18-24/h3-11,15,20-21,24,26-30,33,37H,12-14,16-19H2,1-2H3,(H,35,38)/t24?,26-,27?,28-,29-,30+,33-/m0/s1
• InChIKey: CUCFTJKRUBRKBN-SLAKVGNZSA-N
• XLogP: 3.72
• TPSA: 131.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.77
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide (CID 154650171) is 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2)S(=O)(=O)c1ccc(-c2cnco2)cc1.

What is the InChIKey of 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The InChIKey is CUCFTJKRUBRKBN-SLAKVGNZSA-N. The full InChI is InChI=1S/C33H41N3O7S/c1-21(2)16-36(44(39,40)25-10-8-23(9-11-25)31-15-34-20-43-31)17-30(37)29(12-22-6-4-3-5-7-22)35-32(38)14-26-24-13-27-28(26)19-42-33(27)41-18-24/h3-11,15,20-21,24,26-30,33,37H,12-14,16-19H2,1-2H3,(H,35,38)/t24?,26-,27?,28-,29-,30+,33-/m0/s1.

What are the key properties of 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide?

2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 623.77 g/mol, XLogP of 3.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 154650171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).