(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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

C139H235F3N26O28S4 — CID 162000307

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](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=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C1CCCCC1)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1ccccn1)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C37H64N6O7S.C36H57N7O7S.C34H61N7O7S.C32H53F3N6O7S/c1-12-17-25(29(44)32(46)38-20-13-2)39-31(45)28-27-24(37(27,9)10)21-43(28)33(47)30(36(6,7)8)41-34(48)40-26(35(3,4)5)22-42(11)51(49,50)23-18-15-14-16-19-23;1-12-16-23(28(44)31(46)38-18-13-2)39-30(45)27-26-22(36(26,9)10)20-43(27)32(47)29(35(6,7)8)41-33(48)40-24(34(3,4)5)21-42(11)51(49,50)25-17-14-15-19-37-25;1-14-16-17-22(26(42)29(44)35-18-15-2)36-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)38-31(46)37-23(32(3,4)5)20-40(13)49(47,48)39(11)12;1-12-15-36-26(44)23(42)19(13-14-32(33,34)35)37-25(43)22-21-18(31(21,8)9)16-41(22)27(45)24(30(5,6)7)39-28(46)38-20(29(2,3)4)17-40(10)49(11,47)48/h13,23-28,30H,2,12,14-22H2,1,3-11H3,(H,38,46)(H,39,45)(H2,40,41,48);13-15,17,19,22-24,26-27,29H,2,12,16,18,20-21H2,1,3-11H3,(H,38,46)(H,39,45)(H2,40,41,48);15,21-25,27H,2,14,16-20H2,1,3-13H3,(H,35,44)(H,36,43)(H2,37,38,46);12,18-22,24H,1,13-17H2,2-11H3,(H,36,44)(H,37,43)(H2,38,39,46)/t24-,25?,26+,27-,28-,30+;22-,23?,24+,26-,27-,29+;21-,22?,23+,24-,25-,27+;18-,19?,20+,21-,22-,24+/m0000/s1
InChIKeyYSCSARKHNRRMMY-WTXUQWSVSA-N
MW2903.82 g/mol
LogP9.89
Rot. Bonds60

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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 (PubChem CID 162000307) has the molecular formula C139H235F3N26O28S4 and a molecular weight of 2903.82 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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
PubChem CID162000307
Molecular FormulaC139H235F3N26O28S4
Molecular Weight2903.82 g/mol
Exact Mass2901.66
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](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=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C1CCCCC1)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1ccccn1)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C37H64N6O7S.C36H57N7O7S.C34H61N7O7S.C32H53F3N6O7S/c1-12-17-25(29(44)32(46)38-20-13-2)39-31(45)28-27-24(37(27,9)10)21-43(28)33(47)30(36(6,7)8)41-34(48)40-26(35(3,4)5)22-42(11)51(49,50)23-18-15-14-16-19-23;1-12-16-23(28(44)31(46)38-18-13-2)39-30(45)27-26-22(36(26,9)10)20-43(27)32(47)29(35(6,7)8)41-33(48)40-24(34(3,4)5)21-42(11)51(49,50)25-17-14-15-19-37-25;1-14-16-17-22(26(42)29(44)35-18-15-2)36-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)38-31(46)37-23(32(3,4)5)20-40(13)49(47,48)39(11)12;1-12-15-36-26(44)23(42)19(13-14-32(33,34)35)37-25(43)22-21-18(31(21,8)9)16-41(22)27(45)24(30(5,6)7)39-28(46)38-20(29(2,3)4)17-40(10)49(11,47)48/h13,23-28,30H,2,12,14-22H2,1,3-11H3,(H,38,46)(H,39,45)(H2,40,41,48);13-15,17,19,22-24,26-27,29H,2,12,16,18,20-21H2,1,3-11H3,(H,38,46)(H,39,45)(H2,40,41,48);15,21-25,27H,2,14,16-20H2,1,3-13H3,(H,35,44)(H,36,43)(H2,37,38,46);12,18-22,24H,1,13-17H2,2-11H3,(H,36,44)(H,37,43)(H2,38,39,46)/t24-,25?,26+,27-,28-,30+;22-,23?,24+,26-,27-,29+;21-,22?,23+,24-,25-,27+;18-,19?,20+,21-,22-,24+/m0000/s1
InChIKeyYSCSARKHNRRMMY-WTXUQWSVSA-N
XLogP9.89
TPSA712.49 Ų
H-Bond Donors16
H-Bond Acceptors29
Rotatable Bonds60
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002903.82
LogP ≤ 59.89
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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 162000307) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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 is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](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=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C1CCCCC1)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1ccccn1)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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?
The InChIKey is YSCSARKHNRRMMY-WTXUQWSVSA-N. The full InChI is InChI=1S/C37H64N6O7S.C36H57N7O7S.C34H61N7O7S.C32H53F3N6O7S/c1-12-17-25(29(44)32(46)38-20-13-2)39-31(45)28-27-24(37(27,9)10)21-43(28)33(47)30(36(6,7)8)41-34(48)40-26(35(3,4)5)22-42(11)51(49,50)23-18-15-14-16-19-23;1-12-16-23(28(44)31(46)38-18-13-2)39-30(45)27-26-22(36(26,9)10)20-43(27)32(47)29(35(6,7)8)41-33(48)40-24(34(3,4)5)21-42(11)51(49,50)25-17-14-15-19-37-25;1-14-16-17-22(26(42)29(44)35-18-15-2)36-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)38-31(46)37-23(32(3,4)5)20-40(13)49(47,48)39(11)12;1-12-15-36-26(44)23(42)19(13-14-32(33,34)35)37-25(43)22-21-18(31(21,8)9)16-41(22)27(45)24(30(5,6)7)39-28(46)38-20(29(2,3)4)17-40(10)49(11,47)48/h13,23-28,30H,2,12,14-22H2,1,3-11H3,(H,38,46)(H,39,45)(H2,40,41,48);13-15,17,19,22-24,26-27,29H,2,12,16,18,20-21H2,1,3-11H3,(H,38,46)(H,39,45)(H2,40,41,48);15,21-25,27H,2,14,16-20H2,1,3-13H3,(H,35,44)(H,36,43)(H2,37,38,46);12,18-22,24H,1,13-17H2,2-11H3,(H,36,44)(H,37,43)(H2,38,39,46)/t24-,25?,26+,27-,28-,30+;22-,23?,24+,26-,27-,29+;21-,22?,23+,24-,25-,27+;18-,19?,20+,21-,22-,24+/m0000/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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?
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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 has a molecular weight of 2903.82 g/mol, XLogP of 9.89, 60 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclohexylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-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 is sourced from PubChem (CID 162000307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).