[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate

C27H34N2O8S — CID 142824500

IUPAC[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate
SMILESCOc1ccc2c(c1)C(C)CN(CC[C@H](Cc1ccc(O)cc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIInChI=1S/C27H34N2O8S/c1-17-15-29(38(32,33)25-8-7-21(34-2)14-23(17)25)11-9-19(13-18-3-5-20(30)6-4-18)28-27(31)37-24-16-36-26-22(24)10-12-35-26/h3-8,14,17,19,22,24,26,30H,9-13,15-16H2,1-2H3,(H,28,31)/t17?,19-,22+,24+,26-/m1/s1
InChIKeyYVXVTEGMKJSBEO-AQEUOHRKSA-N
MW546.64 g/mol
LogP3.00
Rot. Bonds8

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate (PubChem CID 142824500) has the molecular formula C27H34N2O8S and a molecular weight of 546.64 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate
PubChem CID142824500
Molecular FormulaC27H34N2O8S
Molecular Weight546.64 g/mol
Exact Mass546.20
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate
SMILESCOc1ccc2c(c1)C(C)CN(CC[C@H](Cc1ccc(O)cc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIInChI=1S/C27H34N2O8S/c1-17-15-29(38(32,33)25-8-7-21(34-2)14-23(17)25)11-9-19(13-18-3-5-20(30)6-4-18)28-27(31)37-24-16-36-26-22(24)10-12-35-26/h3-8,14,17,19,22,24,26,30H,9-13,15-16H2,1-2H3,(H,28,31)/t17?,19-,22+,24+,26-/m1/s1
InChIKeyYVXVTEGMKJSBEO-AQEUOHRKSA-N
XLogP3.00
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate with MolForge

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Related Compounds

[(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
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
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate
CID 162490466
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
CID 44521043
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
CID 44521039
[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 89441409
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate
CID 59131370
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
CID 44598620
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)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 91271606
[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate
CID 146630574
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23545474

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate?
The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate (CID 142824500) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate.
What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate?
The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate is COc1ccc2c(c1)C(C)CN(CC[C@H](Cc1ccc(O)cc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O.
What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate?
The InChIKey is YVXVTEGMKJSBEO-AQEUOHRKSA-N. The full InChI is InChI=1S/C27H34N2O8S/c1-17-15-29(38(32,33)25-8-7-21(34-2)14-23(17)25)11-9-19(13-18-3-5-20(30)6-4-18)28-27(31)37-24-16-36-26-22(24)10-12-35-26/h3-8,14,17,19,22,24,26,30H,9-13,15-16H2,1-2H3,(H,28,31)/t17?,19-,22+,24+,26-/m1/s1.
What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate?
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate has a molecular weight of 546.64 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-hydroxyphenyl)-4-(6-methoxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)butan-2-yl]carbamate is sourced from PubChem (CID 142824500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).