3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

C34H40F2N4O7S2 — CID 129190129

IUPAC3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC1=C2COC3OCC1CCC23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIInChI=1S/C34H40F2N4O7S2/c1-18(2)14-40(49(43,44)24-6-8-27-30(13-24)48-33(38-27)37-23-4-5-23)15-29(41)28(11-19-9-21(35)12-22(36)10-19)39-34(42)47-31-20-3-7-25-26(31)17-46-32(25)45-16-20/h6,8-10,12-13,18,20,23,25,28-29,32,41H,3-5,7,11,14-17H2,1-2H3,(H,37,38)(H,39,42)/t20?,25?,28-,29+,32?/m0/s1
InChIKeyJNQMXYKDJIYBJK-QWYUEHEWSA-N
MW718.85 g/mol
LogP5.16
Rot. Bonds13

About 3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (PubChem CID 129190129) has the molecular formula C34H40F2N4O7S2 and a molecular weight of 718.85 g/mol. Its IUPAC name is 3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Name3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
PubChem CID129190129
Molecular FormulaC34H40F2N4O7S2
Molecular Weight718.85 g/mol
Exact Mass718.23
IUPAC Name3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC1=C2COC3OCC1CCC23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIInChI=1S/C34H40F2N4O7S2/c1-18(2)14-40(49(43,44)24-6-8-27-30(13-24)48-33(38-27)37-23-4-5-23)15-29(41)28(11-19-9-21(35)12-22(36)10-19)39-34(42)47-31-20-3-7-25-26(31)17-46-32(25)45-16-20/h6,8-10,12-13,18,20,23,25,28-29,32,41H,3-5,7,11,14-17H2,1-2H3,(H,37,38)(H,39,42)/t20?,25?,28-,29+,32?/m0/s1
InChIKeyJNQMXYKDJIYBJK-QWYUEHEWSA-N
XLogP5.16
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.85
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate with MolForge

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Related Compounds

[(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 146245039
3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 166776207
2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 126734199
[(3S,3aR,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 131700135
[(3S,3aR,7aS)-4-(propan-2-ylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 166776206
2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 146954356
[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 167113123
[(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 146245067
[(3S,3aR,4R,7aS)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 166776190
[(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
2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 159909745
3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 123655791

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of 3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (CID 129190129) is 3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for 3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for 3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC1=C2COC3OCC1CCC23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.
What is the InChIKey of 3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?
The InChIKey is JNQMXYKDJIYBJK-QWYUEHEWSA-N. The full InChI is InChI=1S/C34H40F2N4O7S2/c1-18(2)14-40(49(43,44)24-6-8-27-30(13-24)48-33(38-27)37-23-4-5-23)15-29(41)28(11-19-9-21(35)12-22(36)10-19)39-34(42)47-31-20-3-7-25-26(31)17-46-32(25)45-16-20/h6,8-10,12-13,18,20,23,25,28-29,32,41H,3-5,7,11,14-17H2,1-2H3,(H,37,38)(H,39,42)/t20?,25?,28-,29+,32?/m0/s1.
What are the key properties of 3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?
3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 718.85 g/mol, XLogP of 5.16, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxatricyclo[5.3.1.04,8]undec-7(11)-en-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 129190129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).