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

C33H42N4O7S2 — CID 123655791

IUPAC3,5-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
SMILESCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1C2COC3OCC1C3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIInChI=1S/C33H42N4O7S2/c1-19(2)15-37(46(40,41)23-10-11-26-29(14-23)45-32(35-26)34-22-8-9-22)16-28(38)27(12-20-6-4-3-5-7-20)36-33(39)44-30-21-13-24-25(30)18-43-31(24)42-17-21/h3-7,10-11,14,19,21-22,24-25,27-28,30-31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)
InChIKeyVXTSDGOABSRKIR-UHFFFAOYSA-N
MW670.85 g/mol
LogP4.22
Rot. Bonds13

About 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

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 (PubChem CID 123655791) has the molecular formula C33H42N4O7S2 and a molecular weight of 670.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID123655791
Molecular FormulaC33H42N4O7S2
Molecular Weight670.85 g/mol
Exact Mass670.25
IUPAC Name3,5-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
SMILESCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1C2COC3OCC1C3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIInChI=1S/C33H42N4O7S2/c1-19(2)15-37(46(40,41)23-10-11-26-29(14-23)45-32(35-26)34-22-8-9-22)16-28(38)27(12-20-6-4-3-5-7-20)36-33(39)44-30-21-13-24-25(30)18-43-31(24)42-17-21/h3-7,10-11,14,19,21-22,24-25,27-28,30-31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)
InChIKeyVXTSDGOABSRKIR-UHFFFAOYSA-N
XLogP4.22
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.85
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 134515315
N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide
CID 162644752
3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 123422454
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 126734189
[(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
(2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide
CID 166028064
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
[(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
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
[5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-4-yl] N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 118521059
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1C2COC3OCC1C3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.
What is the InChIKey of 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?
The InChIKey is VXTSDGOABSRKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O7S2/c1-19(2)15-37(46(40,41)23-10-11-26-29(14-23)45-32(35-26)34-22-8-9-22)16-28(38)27(12-20-6-4-3-5-7-20)36-33(39)44-30-21-13-24-25(30)18-43-31(24)42-17-21/h3-7,10-11,14,19,21-22,24-25,27-28,30-31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39).
What are the key properties of 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?
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 has a molecular weight of 670.85 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 123655791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).