2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate

C32H37N3O10S2 — CID 91011467

IUPAC2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
SMILESCc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC34)C(O)CN3CC(C)c4cc5c(cc4S3(=O)=O)OCO5)cc2)cs1
InChIInChI=1S/C32H37N3O10S2/c1-18-12-35(47(38,39)30-11-28-27(10-24(18)30)43-17-44-28)13-26(36)25(34-32(37)45-29-15-42-31-23(29)7-8-40-31)9-20-3-5-22(6-4-20)41-14-21-16-46-19(2)33-21/h3-6,10-11,16,18,23,25-26,29,31,36H,7-9,12-15,17H2,1-2H3,(H,34,37)
InChIKeyHLYSOMPKLRYLAE-UHFFFAOYSA-N
MW687.79 g/mol
LogP3.33
Rot. Bonds10

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate (PubChem CID 91011467) has the molecular formula C32H37N3O10S2 and a molecular weight of 687.79 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Name2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
PubChem CID91011467
Molecular FormulaC32H37N3O10S2
Molecular Weight687.79 g/mol
Exact Mass687.19
IUPAC Name2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
SMILESCc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC34)C(O)CN3CC(C)c4cc5c(cc4S3(=O)=O)OCO5)cc2)cs1
InChIInChI=1S/C32H37N3O10S2/c1-18-12-35(47(38,39)30-11-28-27(10-24(18)30)43-17-44-28)13-26(36)25(34-32(37)45-29-15-42-31-23(29)7-8-40-31)9-20-3-5-22(6-4-20)41-14-21-16-46-19(2)33-21/h3-6,10-11,16,18,23,25-26,29,31,36H,7-9,12-15,17H2,1-2H3,(H,34,37)
InChIKeyHLYSOMPKLRYLAE-UHFFFAOYSA-N
XLogP3.33
TPSA154.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.79
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate with MolForge

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Related Compounds

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
CID 142673955
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate
CID 71227662
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate
CID 59776967
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
CID 20774224
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
CID 163183334
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
CID 70822906
methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25032508
[2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 59776973
[2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate
CID 143302113
[2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate
CID 143302160
(3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid
CID 87744210
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate
CID 20774240

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate?
The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate (CID 91011467) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate.
What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate?
The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate is Cc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC34)C(O)CN3CC(C)c4cc5c(cc4S3(=O)=O)OCO5)cc2)cs1.
What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate?
The InChIKey is HLYSOMPKLRYLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O10S2/c1-18-12-35(47(38,39)30-11-28-27(10-24(18)30)43-17-44-28)13-26(36)25(34-32(37)45-29-15-42-31-23(29)7-8-40-31)9-20-3-5-22(6-4-20)41-14-21-16-46-19(2)33-21/h3-6,10-11,16,18,23,25-26,29,31,36H,7-9,12-15,17H2,1-2H3,(H,34,37).
What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate?
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate has a molecular weight of 687.79 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 91011467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).