[(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate

C35H44FN3O7S2 — CID 162038422

About [(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate

[(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate (PubChem CID 162038422) has the molecular formula C35H44FN3O7S2 and a molecular weight of 701.88 g/mol. Its IUPAC name is [(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate.

Molecular Properties

• Compound Name: [(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate
• PubChem CID: 162038422
• Molecular Formula: C35H44FN3O7S2
• Molecular Weight: 701.88 g/mol
• Exact Mass: 701.26
• IUPAC Name: [(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate
• SMILES: CC(C)CN(C[C@@H](O)C(CC(=O)O[C@@H]1CC2CCO[C@@H]3OC[C@H]1[C@H]23)Cc1cccc(F)c1)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C35H44FN3O7S2/c1-20(2)17-39(48(42,43)26-8-9-28-31(16-26)47-35(38-28)37-25-6-7-25)18-29(40)23(12-21-4-3-5-24(36)13-21)15-32(41)46-30-14-22-10-11-44-34-33(22)27(30)19-45-34/h3-5,8-9,13,16,20,22-23,25,27,29-30,33-34,40H,6-7,10-12,14-15,17-19H2,1-2H3,(H,37,38)/t22?,23?,27-,29-,30-,33+,34-/m1/s1
• InChIKey: CAMZTVYVCIMWKA-RRWGBOIESA-N
• XLogP: 5.21
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.88
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate?

The IUPAC name of [(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate (CID 162038422) is [(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate.

What is the SMILES notation for [(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate?

The canonical SMILES for [(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate is CC(C)CN(C[C@@H](O)C(CC(=O)O[C@@H]1CC2CCO[C@@H]3OC[C@H]1[C@H]23)Cc1cccc(F)c1)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of [(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate?

The InChIKey is CAMZTVYVCIMWKA-RRWGBOIESA-N. The full InChI is InChI=1S/C35H44FN3O7S2/c1-20(2)17-39(48(42,43)26-8-9-28-31(16-26)47-35(38-28)37-25-6-7-25)18-29(40)23(12-21-4-3-5-24(36)13-21)15-32(41)46-30-14-22-10-11-44-34-33(22)27(30)19-45-34/h3-5,8-9,13,16,20,22-23,25,27,29-30,33-34,40H,6-7,10-12,14-15,17-19H2,1-2H3,(H,37,38)/t22?,23?,27-,29-,30-,33+,34-/m1/s1.

What are the key properties of [(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate?

[(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate has a molecular weight of 701.88 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate is sourced from PubChem (CID 162038422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).