[(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate

C33H41FN4O7S2 — CID 155528111

About [(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate

[(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate (PubChem CID 155528111) has the molecular formula C33H41FN4O7S2 and a molecular weight of 688.84 g/mol. Its IUPAC name is [(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 155528111
• Molecular Formula: C33H41FN4O7S2
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.24
• IUPAC Name: [(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OC1C[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-9-10-25-30(13-23)46-32(36-25)35-22-7-8-22)16-27(39)26(11-19-3-5-21(34)6-4-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-6,9-10,13,18,20,22,24,26-29,31,39H,7-8,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26-,27+,28-,29?,31-/m0/s1
• InChIKey: CLZFDHZWZFCGAF-UREZCBGQSA-N
• XLogP: 4.50
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of [(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate (CID 155528111) is [(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for [(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for [(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OC1C[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of [(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The InChIKey is CLZFDHZWZFCGAF-UREZCBGQSA-N. The full InChI is InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-9-10-25-30(13-23)46-32(36-25)35-22-7-8-22)16-27(39)26(11-19-3-5-21(34)6-4-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-6,9-10,13,18,20,22,24,26-29,31,39H,7-8,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26-,27+,28-,29?,31-/m0/s1.

What are the key properties of [(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate?

[(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 688.84 g/mol, XLogP of 4.50, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 155528111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).