(1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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

C143H220F3N21O28S4 — CID 157333056

IUPAC(1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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
SMILESC#CCCC(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC.C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccn3)CCCCC1)C(C)(C)C)C2(C)C.CC(C)[C@@H](CS(=O)(=O)c1ccccc1)NC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C3CCCCC3)[C@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)[C@H]21
InChIInChI=1S/C36H51F3N6O7S.C36H53N5O7S.C36H59N5O7S.C35H57N5O7S/c1-7-18-41-30(48)27(46)23(14-17-36(37,38)39)42-29(47)26-25-22(34(25,5)6)20-45(26)31(49)28(33(2,3)4)43-32(50)44-35(15-10-8-11-16-35)21-53(51,52)24-13-9-12-19-40-24;1-21(2)27(20-49(47,48)24-16-9-6-10-17-24)39-35(46)40-29(23-14-7-5-8-15-23)34(45)41-19-25-28(36(25,3)4)30(41)33(44)38-26(31(42)32(37)43)18-22-12-11-13-22;1-11-13-17-24(27(42)30(44)37-20-12-2)38-29(43)26-25-23(35(25,9)10)21-41(26)31(45)28(33(3,4)5)39-32(46)40-36(18-15-14-16-19-36)22-49(47,48)34(6,7)8;1-33(2,3)48(46,47)20-35(16-10-7-11-17-35)39-32(45)38-26(22-12-8-6-9-13-22)31(44)40-19-23-25(34(23,4)5)27(40)30(43)37-24(18-21-14-15-21)28(41)29(36)42/h7,9,12-13,19,22-23,25-26,28H,1,8,10-11,14-18,20-21H2,2-6H3,(H,41,48)(H,42,47)(H2,43,44,50);6,9-10,16-17,21-23,25-30H,5,7-8,11-15,18-20H2,1-4H3,(H2,37,43)(H,38,44)(H2,39,40,46);1,23-26,28H,12-22H2,2-10H3,(H,37,44)(H,38,43)(H2,39,40,46);21-27H,6-20H2,1-5H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t22?,23?,25-,26-,28+;25?,26?,27-,28+,29+,30+;23?,24?,25-,26-,28+;23?,24?,25-,26-,27-/m0100/s1
InChIKeyBFMZGTHNLRBPAH-CKOCCBIUSA-N
MW2866.71 g/mol
LogP12.47
Rot. Bonds53

About (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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 (PubChem CID 157333056) has the molecular formula C143H220F3N21O28S4 and a molecular weight of 2866.71 g/mol. Its IUPAC name is (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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.

Molecular Properties

Compound Name(1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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
PubChem CID157333056
Molecular FormulaC143H220F3N21O28S4
Molecular Weight2866.71 g/mol
Exact Mass2864.53
IUPAC Name(1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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
SMILESC#CCCC(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC.C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccn3)CCCCC1)C(C)(C)C)C2(C)C.CC(C)[C@@H](CS(=O)(=O)c1ccccc1)NC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C3CCCCC3)[C@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)[C@H]21
InChIInChI=1S/C36H51F3N6O7S.C36H53N5O7S.C36H59N5O7S.C35H57N5O7S/c1-7-18-41-30(48)27(46)23(14-17-36(37,38)39)42-29(47)26-25-22(34(25,5)6)20-45(26)31(49)28(33(2,3)4)43-32(50)44-35(15-10-8-11-16-35)21-53(51,52)24-13-9-12-19-40-24;1-21(2)27(20-49(47,48)24-16-9-6-10-17-24)39-35(46)40-29(23-14-7-5-8-15-23)34(45)41-19-25-28(36(25,3)4)30(41)33(44)38-26(31(42)32(37)43)18-22-12-11-13-22;1-11-13-17-24(27(42)30(44)37-20-12-2)38-29(43)26-25-23(35(25,9)10)21-41(26)31(45)28(33(3,4)5)39-32(46)40-36(18-15-14-16-19-36)22-49(47,48)34(6,7)8;1-33(2,3)48(46,47)20-35(16-10-7-11-17-35)39-32(45)38-26(22-12-8-6-9-13-22)31(44)40-19-23-25(34(23,4)5)27(40)30(43)37-24(18-21-14-15-21)28(41)29(36)42/h7,9,12-13,19,22-23,25-26,28H,1,8,10-11,14-18,20-21H2,2-6H3,(H,41,48)(H,42,47)(H2,43,44,50);6,9-10,16-17,21-23,25-30H,5,7-8,11-15,18-20H2,1-4H3,(H2,37,43)(H,38,44)(H2,39,40,46);1,23-26,28H,12-22H2,2-10H3,(H,37,44)(H,38,43)(H2,39,40,46);21-27H,6-20H2,1-5H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t22?,23?,25-,26-,28+;25?,26?,27-,28+,29+,30+;23?,24?,25-,26-,28+;23?,24?,25-,26-,27-/m0100/s1
InChIKeyBFMZGTHNLRBPAH-CKOCCBIUSA-N
XLogP12.47
TPSA724.27 Ų
H-Bond Donors16
H-Bond Acceptors29
Rotatable Bonds53
Heavy Atoms199
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002866.71
LogP ≤ 512.47
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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?
The IUPAC name of (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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 (CID 157333056) is (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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.
What is the SMILES notation for (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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?
The canonical SMILES for (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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 is C#CCCC(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC.C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccn3)CCCCC1)C(C)(C)C)C2(C)C.CC(C)[C@@H](CS(=O)(=O)c1ccccc1)NC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C3CCCCC3)[C@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)[C@H]21.
What is the InChIKey of (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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?
The InChIKey is BFMZGTHNLRBPAH-CKOCCBIUSA-N. The full InChI is InChI=1S/C36H51F3N6O7S.C36H53N5O7S.C36H59N5O7S.C35H57N5O7S/c1-7-18-41-30(48)27(46)23(14-17-36(37,38)39)42-29(47)26-25-22(34(25,5)6)20-45(26)31(49)28(33(2,3)4)43-32(50)44-35(15-10-8-11-16-35)21-53(51,52)24-13-9-12-19-40-24;1-21(2)27(20-49(47,48)24-16-9-6-10-17-24)39-35(46)40-29(23-14-7-5-8-15-23)34(45)41-19-25-28(36(25,3)4)30(41)33(44)38-26(31(42)32(37)43)18-22-12-11-13-22;1-11-13-17-24(27(42)30(44)37-20-12-2)38-29(43)26-25-23(35(25,9)10)21-41(26)31(45)28(33(3,4)5)39-32(46)40-36(18-15-14-16-19-36)22-49(47,48)34(6,7)8;1-33(2,3)48(46,47)20-35(16-10-7-11-17-35)39-32(45)38-26(22-12-8-6-9-13-22)31(44)40-19-23-25(34(23,4)5)27(40)30(43)37-24(18-21-14-15-21)28(41)29(36)42/h7,9,12-13,19,22-23,25-26,28H,1,8,10-11,14-18,20-21H2,2-6H3,(H,41,48)(H,42,47)(H2,43,44,50);6,9-10,16-17,21-23,25-30H,5,7-8,11-15,18-20H2,1-4H3,(H2,37,43)(H,38,44)(H2,39,40,46);1,23-26,28H,12-22H2,2-10H3,(H,37,44)(H,38,43)(H2,39,40,46);21-27H,6-20H2,1-5H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t22?,23?,25-,26-,28+;25?,26?,27-,28+,29+,30+;23?,24?,25-,26-,28+;23?,24?,25-,26-,27-/m0100/s1.
What are the key properties of (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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 has a molecular weight of 2866.71 g/mol, XLogP of 12.47, 53 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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 is sourced from PubChem (CID 157333056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).