2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate

C28H34F2N2O10S — CID 20774212

IUPAC2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate
SMILESCC(C)CN(CC(O)C(Cc1ccc(O)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C28H34F2N2O10S/c1-16(2)13-32(43(36,37)19-7-8-23-24(12-19)42-28(29,30)41-23)14-22(34)21(11-17-3-5-18(33)6-4-17)31-27(35)40-25-15-39-26-20(25)9-10-38-26/h3-8,12,16,20-22,25-26,33-34H,9-11,13-15H2,1-2H3,(H,31,35)
InChIKeyJPPJAKDVPVFIMR-UHFFFAOYSA-N
MW628.65 g/mol
LogP2.82
Rot. Bonds11

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate (PubChem CID 20774212) has the molecular formula C28H34F2N2O10S and a molecular weight of 628.65 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Name2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate
PubChem CID20774212
Molecular FormulaC28H34F2N2O10S
Molecular Weight628.65 g/mol
Exact Mass628.19
IUPAC Name2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate
SMILESCC(C)CN(CC(O)C(Cc1ccc(O)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C28H34F2N2O10S/c1-16(2)13-32(43(36,37)19-7-8-23-24(12-19)42-28(29,30)41-23)14-22(34)21(11-17-3-5-18(33)6-4-17)31-27(35)40-25-15-39-26-20(25)9-10-38-26/h3-8,12,16,20-22,25-26,33-34H,9-11,13-15H2,1-2H3,(H,31,35)
InChIKeyJPPJAKDVPVFIMR-UHFFFAOYSA-N
XLogP2.82
TPSA153.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.65
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)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)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10392741
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-nitrophenyl)butan-2-yl]carbamate
CID 59131481
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 59997272
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
CID 20774269
[(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-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate;[(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-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate
CID 160654654
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 138631484
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 5274616
[(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]-1-[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
CID 59997375
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate
CID 59132292
[(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-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-2-yl]carbamate
CID 59997204
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate
CID 142654419
[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid
CID 89111725

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate?
The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate (CID 20774212) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate.
What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate?
The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate is CC(C)CN(CC(O)C(Cc1ccc(O)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate?
The InChIKey is JPPJAKDVPVFIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N2O10S/c1-16(2)13-32(43(36,37)19-7-8-23-24(12-19)42-28(29,30)41-23)14-22(34)21(11-17-3-5-18(33)6-4-17)31-27(35)40-25-15-39-26-20(25)9-10-38-26/h3-8,12,16,20-22,25-26,33-34H,9-11,13-15H2,1-2H3,(H,31,35).
What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate?
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate has a molecular weight of 628.65 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 20774212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).