[(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

C30H42N2O9S — CID 162490466

IUPAC[(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
SMILESCCC(CC)CN(C[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H42N2O9S/c1-4-20(5-2)17-32(42(36,37)24-12-10-23(38-3)11-13-24)18-27(34)26(16-21-6-8-22(33)9-7-21)31-30(35)41-28-19-40-29-25(28)14-15-39-29/h6-13,20,25-29,33-34H,4-5,14-19H2,1-3H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1
InChIKeyNUTFKRINFOQWMI-WNJKUOTESA-N
MW606.74 g/mol
LogP3.29
Rot. Bonds14

About [(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

[(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 (PubChem CID 162490466) has the molecular formula C30H42N2O9S and a molecular weight of 606.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162490466
Molecular FormulaC30H42N2O9S
Molecular Weight606.74 g/mol
Exact Mass606.26
IUPAC Name[(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
SMILESCCC(CC)CN(C[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H42N2O9S/c1-4-20(5-2)17-32(42(36,37)24-12-10-23(38-3)11-13-24)18-27(34)26(16-21-6-8-22(33)9-7-21)31-30(35)41-28-19-40-29-25(28)14-15-39-29/h6-13,20,25-29,33-34H,4-5,14-19H2,1-3H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1
InChIKeyNUTFKRINFOQWMI-WNJKUOTESA-N
XLogP3.29
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.74
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

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
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
[4-[(2S,3R)-2-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methylphosphonic acid;[4-[(2S,3R)-2-[[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methylphosphonic acid
CID 158104712
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 89027773
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)-1-[4-(dimethylphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 59132456
[(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
2-[[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-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid
CID 59132190
[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
[(3R,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 44582540
[(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-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 53308635
2-[[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-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-chlorophosphinic acid
CID 58944463

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,3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-(4-hydroxyphenyl)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,3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate (CID 162490466) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of [(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?
The InChIKey is NUTFKRINFOQWMI-WNJKUOTESA-N. The full InChI is InChI=1S/C30H42N2O9S/c1-4-20(5-2)17-32(42(36,37)24-12-10-23(38-3)11-13-24)18-27(34)26(16-21-6-8-22(33)9-7-21)31-30(35)41-28-19-40-29-25(28)14-15-39-29/h6-13,20,25-29,33-34H,4-5,14-19H2,1-3H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/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,3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-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-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate has a molecular weight of 606.74 g/mol, XLogP of 3.29, 14 rotatable bonds, 3 hydrogen bond donors, and 9 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,3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 162490466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).