2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane

C77H109N5O25S2 — CID 158095734

IUPAC2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane
SMILESC.C.CC(C)(CCCCO)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.CC(C)(CCCCO)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COC2OCCC12
InChIInChI=1S/C32H44N2O10S.C30H44N2O8S.C13H13NO7.2CH4/c1-32(2,13-6-7-14-35)20-34(45(38,39)23-10-11-27-28(17-23)43-21-42-27)18-26(36)25(16-22-8-4-3-5-9-22)33-31(37)44-29-19-41-30-24(29)12-15-40-30;1-29(2,3)40-28(35)31-24(17-22-11-7-6-8-12-22)25(34)19-32(20-30(4,5)15-9-10-16-33)41(36,37)23-13-14-26-27(18-23)39-21-38-26;15-13(20-9-3-1-8(2-4-9)14(16)17)21-11-7-19-12-10(11)5-6-18-12;;/h3-5,8-11,17,24-26,29-30,35-36H,6-7,12-16,18-21H2,1-2H3,(H,33,37);6-8,11-14,18,24-25,33-34H,9-10,15-17,19-21H2,1-5H3,(H,31,35);1-4,10-12H,5-7H2;2*1H4/t24?,25-,26?,29?,30?;24-,25?;;;/m00.../s1
InChIKeyFOQDQDADQXRMMX-GLNLTUTQSA-N
MW1568.86 g/mol
LogP10.29
Rot. Bonds32

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane (PubChem CID 158095734) has the molecular formula C77H109N5O25S2 and a molecular weight of 1568.86 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane.

Molecular Properties

Compound Name2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane
PubChem CID158095734
Molecular FormulaC77H109N5O25S2
Molecular Weight1568.86 g/mol
Exact Mass1567.69
IUPAC Name2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane
SMILESC.C.CC(C)(CCCCO)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.CC(C)(CCCCO)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COC2OCCC12
InChIInChI=1S/C32H44N2O10S.C30H44N2O8S.C13H13NO7.2CH4/c1-32(2,13-6-7-14-35)20-34(45(38,39)23-10-11-27-28(17-23)43-21-42-27)18-26(36)25(16-22-8-4-3-5-9-22)33-31(37)44-29-19-41-30-24(29)12-15-40-30;1-29(2,3)40-28(35)31-24(17-22-11-7-6-8-12-22)25(34)19-32(20-30(4,5)15-9-10-16-33)41(36,37)23-13-14-26-27(18-23)39-21-38-26;15-13(20-9-3-1-8(2-4-9)14(16)17)21-11-7-19-12-10(11)5-6-18-12;;/h3-5,8-11,17,24-26,29-30,35-36H,6-7,12-16,18-21H2,1-2H3,(H,33,37);6-8,11-14,18,24-25,33-34H,9-10,15-17,19-21H2,1-5H3,(H,31,35);1-4,10-12H,5-7H2;2*1H4/t24?,25-,26?,29?,30?;24-,25?;;;/m00.../s1
InChIKeyFOQDQDADQXRMMX-GLNLTUTQSA-N
XLogP10.29
TPSA384.85 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001568.86
LogP ≤ 510.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane 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)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 157351147
[(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142012210
methyl N-[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-5,5-dimethylhexyl]carbamate
CID 514960
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(4-amino-2,2-dimethylbutyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22996404
N-[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-(2-hydroxyethyl)carbamate
CID 57368707
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092035
tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092115
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973870
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67091672
[(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-hydroxypropoxy)phenyl]butan-2-yl]carbamate;3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl (4-nitrophenyl) carbonate
CID 158646140
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356731
3-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]propyl (4-nitrophenyl) carbonate
CID 59997337

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane?
The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane (CID 158095734) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane.
What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane?
The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane is C.C.CC(C)(CCCCO)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.CC(C)(CCCCO)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COC2OCCC12.
What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane?
The InChIKey is FOQDQDADQXRMMX-GLNLTUTQSA-N. The full InChI is InChI=1S/C32H44N2O10S.C30H44N2O8S.C13H13NO7.2CH4/c1-32(2,13-6-7-14-35)20-34(45(38,39)23-10-11-27-28(17-23)43-21-42-27)18-26(36)25(16-22-8-4-3-5-9-22)33-31(37)44-29-19-41-30-24(29)12-15-40-30;1-29(2,3)40-28(35)31-24(17-22-11-7-6-8-12-22)25(34)19-32(20-30(4,5)15-9-10-16-33)41(36,37)23-13-14-26-27(18-23)39-21-38-26;15-13(20-9-3-1-8(2-4-9)14(16)17)21-11-7-19-12-10(11)5-6-18-12;;/h3-5,8-11,17,24-26,29-30,35-36H,6-7,12-16,18-21H2,1-2H3,(H,33,37);6-8,11-14,18,24-25,33-34H,9-10,15-17,19-21H2,1-5H3,(H,31,35);1-4,10-12H,5-7H2;2*1H4/t24?,25-,26?,29?,30?;24-,25?;;;/m00.../s1.
What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane?
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane has a molecular weight of 1568.86 g/mol, XLogP of 10.29, 32 rotatable bonds, 6 hydrogen bond donors, and 25 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-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (4-nitrophenyl) carbonate;tert-butyl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;methane is sourced from PubChem (CID 158095734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).