[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide

C51H79N7O9S2 — CID 158023232

IUPAC[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)N(CC(C)C)CC(C)(C)CCCCN)c1.CNc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCCC#N)c1
InChIInChI=1S/C32H44N4O7S.C19H35N3O2S/c1-32(2,15-7-8-16-33)22-36(44(39,40)25-13-9-12-24(19-25)34-3)20-28(37)27(18-23-10-5-4-6-11-23)35-31(38)43-29-21-42-30-26(29)14-17-41-30;1-16(2)14-22(15-19(3,4)11-6-7-12-20)25(23,24)18-10-8-9-17(13-18)21-5/h4-6,9-13,19,26-30,34,37H,7-8,14-15,17-18,20-22H2,1-3H3,(H,35,38);8-10,13,16,21H,6-7,11-12,14-15,20H2,1-5H3/t26-,27-,28+,29-,30+;/m0./s1
InChIKeyFGHMCLUERZMVDU-GSHFQTTKSA-N
MW998.37 g/mol
LogP7.43
Rot. Bonds26

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 158023232) has the molecular formula C51H79N7O9S2 and a molecular weight of 998.37 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-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID158023232
Molecular FormulaC51H79N7O9S2
Molecular Weight998.37 g/mol
Exact Mass997.54
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)N(CC(C)C)CC(C)(C)CCCCN)c1.CNc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCCC#N)c1
InChIInChI=1S/C32H44N4O7S.C19H35N3O2S/c1-32(2,15-7-8-16-33)22-36(44(39,40)25-13-9-12-24(19-25)34-3)20-28(37)27(18-23-10-5-4-6-11-23)35-31(38)43-29-21-42-30-26(29)14-17-41-30;1-16(2)14-22(15-19(3,4)11-6-7-12-20)25(23,24)18-10-8-9-17(13-18)21-5/h4-6,9-13,19,26-30,34,37H,7-8,14-15,17-18,20-22H2,1-3H3,(H,35,38);8-10,13,16,21H,6-7,11-12,14-15,20H2,1-5H3/t26-,27-,28+,29-,30+;/m0./s1
InChIKeyFGHMCLUERZMVDU-GSHFQTTKSA-N
XLogP7.43
TPSA225.65 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.37
LogP ≤ 57.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide with MolForge

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Related Compounds

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide
CID 159417509
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[(6-amino-2,2-dimethylhexyl)-(3-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092352
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092119
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356714
tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate
CID 67091938
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356771
[(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
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706529
[(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
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973860
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
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[(4-amino-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092156

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-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide (CID 158023232) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide.
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-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide is CNc1cccc(S(=O)(=O)N(CC(C)C)CC(C)(C)CCCCN)c1.CNc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCCC#N)c1.
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-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is FGHMCLUERZMVDU-GSHFQTTKSA-N. The full InChI is InChI=1S/C32H44N4O7S.C19H35N3O2S/c1-32(2,15-7-8-16-33)22-36(44(39,40)25-13-9-12-24(19-25)34-3)20-28(37)27(18-23-10-5-4-6-11-23)35-31(38)43-29-21-42-30-26(29)14-17-41-30;1-16(2)14-22(15-19(3,4)11-6-7-12-20)25(23,24)18-10-8-9-17(13-18)21-5/h4-6,9-13,19,26-30,34,37H,7-8,14-15,17-18,20-22H2,1-3H3,(H,35,38);8-10,13,16,21H,6-7,11-12,14-15,20H2,1-5H3/t26-,27-,28+,29-,30+;/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-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide?
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 998.37 g/mol, XLogP of 7.43, 26 rotatable bonds, 5 hydrogen bond donors, and 13 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-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 158023232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).