(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C139H202N22O29S7 — CID 161446676

IUPAC(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.C=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.C=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1cccs1)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.C=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H54N6O8S3.C35H54N6O8S2.C35H49N5O7S.C31H45N5O6S/c1-11-23-20-38(23,33(47)42-54(49,50)24-16-13-12-14-17-24)41-31(45)29-28-25(37(28,8)9)21-44(29)32(46)30(36(5,6)7)40-34(48)39-26(35(2,3)4)22-43(10)55(51,52)27-18-15-19-53-27;1-12-21-18-35(21,30(44)39-51(48,49)22-16-14-13-15-17-22)38-28(42)26-25-23(34(25,8)9)19-41(26)29(43)27(33(5,6)7)37-31(45)36-24(32(2,3)4)20-40(10)50(11,46)47;1-9-21-17-35(21,31(44)39-48(46,47)22-13-11-10-12-14-22)38-29(42)26-24-23(34(24,7)8)18-40(26)30(43)28(33(4,5)6)37-32(45)36-25(19(2)3)27(41)20-15-16-20;1-10-18-16-31(18,26(39)35-43(41,42)19-14-12-11-13-15-19)33-24(37)22-21-20(30(21,8)9)17-36(22)25(38)23(28(2,3)4)32-27(40)34-29(5,6)7/h11-19,23,25-26,28-30H,1,20-22H2,2-10H3,(H,41,45)(H,42,47)(H2,39,40,48);12-17,21,23-27H,1,18-20H2,2-11H3,(H,38,42)(H,39,44)(H2,36,37,45);9-14,19-21,23-26,28H,1,15-18H2,2-8H3,(H,38,42)(H,39,44)(H2,36,37,45);10-15,18,20-23H,1,16-17H2,2-9H3,(H,33,37)(H,35,39)(H2,32,34,40)/t23?,25?,26-,28+,29?,30-,38-;21?,23?,24-,25+,26?,27-,35-;21?,23?,24-,25-,26?,28+,35+;18?,20?,21-,22?,23+,31+/m1100/s1
InChIKeyVZZHIYQBROLLHH-NDDLISKCSA-N
MW2869.74 g/mol
LogP10.90
Rot. Bonds45

About (1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 161446676) has the molecular formula C139H202N22O29S7 and a molecular weight of 2869.74 g/mol. Its IUPAC name is (1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID161446676
Molecular FormulaC139H202N22O29S7
Molecular Weight2869.74 g/mol
Exact Mass2867.31
IUPAC Name(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.C=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.C=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1cccs1)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.C=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H54N6O8S3.C35H54N6O8S2.C35H49N5O7S.C31H45N5O6S/c1-11-23-20-38(23,33(47)42-54(49,50)24-16-13-12-14-17-24)41-31(45)29-28-25(37(28,8)9)21-44(29)32(46)30(36(5,6)7)40-34(48)39-26(35(2,3)4)22-43(10)55(51,52)27-18-15-19-53-27;1-12-21-18-35(21,30(44)39-51(48,49)22-16-14-13-15-17-22)38-28(42)26-25-23(34(25,8)9)19-41(26)29(43)27(33(5,6)7)37-31(45)36-24(32(2,3)4)20-40(10)50(11,46)47;1-9-21-17-35(21,31(44)39-48(46,47)22-13-11-10-12-14-22)38-29(42)26-24-23(34(24,7)8)18-40(26)30(43)28(33(4,5)6)37-32(45)36-25(19(2)3)27(41)20-15-16-20;1-10-18-16-31(18,26(39)35-43(41,42)19-14-12-11-13-15-19)33-24(37)22-21-20(30(21,8)9)17-36(22)25(38)23(28(2,3)4)32-27(40)34-29(5,6)7/h11-19,23,25-26,28-30H,1,20-22H2,2-10H3,(H,41,45)(H,42,47)(H2,39,40,48);12-17,21,23-27H,1,18-20H2,2-11H3,(H,38,42)(H,39,44)(H2,36,37,45);9-14,19-21,23-26,28H,1,15-18H2,2-8H3,(H,38,42)(H,39,44)(H2,36,37,45);10-15,18,20-23H,1,16-17H2,2-9H3,(H,33,37)(H,35,39)(H2,32,34,40)/t23?,25?,26-,28+,29?,30-,38-;21?,23?,24-,25+,26?,27-,35-;21?,23?,24-,25-,26?,28+,35+;18?,20?,21-,22?,23+,31+/m1100/s1
InChIKeyVZZHIYQBROLLHH-NDDLISKCSA-N
XLogP10.90
TPSA706.95 Ų
H-Bond Donors16
H-Bond Acceptors30
Rotatable Bonds45
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002869.74
LogP ≤ 510.90
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58771798
(1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 159241142
(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766440
(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58771790
(1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 89050331
(1R,2S,5S)-N-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 71211325
(1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58769809
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58821793
(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58821552
(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 89374765
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 159691977
(1R,2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58821742

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 161446676) is (1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.C=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.C=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1cccs1)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.C=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is VZZHIYQBROLLHH-NDDLISKCSA-N. The full InChI is InChI=1S/C38H54N6O8S3.C35H54N6O8S2.C35H49N5O7S.C31H45N5O6S/c1-11-23-20-38(23,33(47)42-54(49,50)24-16-13-12-14-17-24)41-31(45)29-28-25(37(28,8)9)21-44(29)32(46)30(36(5,6)7)40-34(48)39-26(35(2,3)4)22-43(10)55(51,52)27-18-15-19-53-27;1-12-21-18-35(21,30(44)39-51(48,49)22-16-14-13-15-17-22)38-28(42)26-25-23(34(25,8)9)19-41(26)29(43)27(33(5,6)7)37-31(45)36-24(32(2,3)4)20-40(10)50(11,46)47;1-9-21-17-35(21,31(44)39-48(46,47)22-13-11-10-12-14-22)38-29(42)26-24-23(34(24,7)8)18-40(26)30(43)28(33(4,5)6)37-32(45)36-25(19(2)3)27(41)20-15-16-20;1-10-18-16-31(18,26(39)35-43(41,42)19-14-12-11-13-15-19)33-24(37)22-21-20(30(21,8)9)17-36(22)25(38)23(28(2,3)4)32-27(40)34-29(5,6)7/h11-19,23,25-26,28-30H,1,20-22H2,2-10H3,(H,41,45)(H,42,47)(H2,39,40,48);12-17,21,23-27H,1,18-20H2,2-11H3,(H,38,42)(H,39,44)(H2,36,37,45);9-14,19-21,23-26,28H,1,15-18H2,2-8H3,(H,38,42)(H,39,44)(H2,36,37,45);10-15,18,20-23H,1,16-17H2,2-9H3,(H,33,37)(H,35,39)(H2,32,34,40)/t23?,25?,26-,28+,29?,30-,38-;21?,23?,24-,25+,26?,27-,35-;21?,23?,24-,25-,26?,28+,35+;18?,20?,21-,22?,23+,31+/m1100/s1.
What are the key properties of (1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 2869.74 g/mol, XLogP of 10.90, 45 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 161446676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).