[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate

C32H43NO8S — CID 157405202

About [(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate

[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate (PubChem CID 157405202) has the molecular formula C32H43NO8S and a molecular weight of 601.76 g/mol. Its IUPAC name is [(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate.

Molecular Properties

• Compound Name: [(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
• PubChem CID: 157405202
• Molecular Formula: C32H43NO8S
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.27
• IUPAC Name: [(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)C(CC(=O)O[C@@H]2CC3CO[C@@H]4OCCC2[C@H]34)Cc2ccccc2)cc1
• InChI: InChI=1S/C32H43NO8S/c1-21(2)18-33(42(36,37)26-11-9-25(38-3)10-12-26)19-28(34)23(15-22-7-5-4-6-8-22)17-30(35)41-29-16-24-20-40-32-31(24)27(29)13-14-39-32/h4-12,21,23-24,27-29,31-32,34H,13-20H2,1-3H3/t23?,24?,27?,28-,29-,31+,32+/m1/s1
• InChIKey: YZDXABMWZIDACZ-YBILOGMCSA-N
• XLogP: 3.89
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?

The IUPAC name of [(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate (CID 157405202) is [(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate.

What is the SMILES notation for [(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?

The canonical SMILES for [(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)C(CC(=O)O[C@@H]2CC3CO[C@@H]4OCCC2[C@H]34)Cc2ccccc2)cc1.

What is the InChIKey of [(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?

The InChIKey is YZDXABMWZIDACZ-YBILOGMCSA-N. The full InChI is InChI=1S/C32H43NO8S/c1-21(2)18-33(42(36,37)26-11-9-25(38-3)10-12-26)19-28(34)23(15-22-7-5-4-6-8-22)17-30(35)41-29-16-24-20-40-32-31(24)27(29)13-14-39-32/h4-12,21,23-24,27-29,31-32,34H,13-20H2,1-3H3/t23?,24?,27?,28-,29-,31+,32+/m1/s1.

What are the key properties of [(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?

[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate has a molecular weight of 601.76 g/mol, XLogP of 3.89, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate is sourced from PubChem (CID 157405202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).