tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C140H205N19O27S — CID 158815720

IUPACtert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1.C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCS(C)(=O)=O.C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)NCc1ccccc1.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC1CCC(C)C1)C1CCCCC1)C2(C)C
InChIInChI=1S/C39H49N5O7.C38H55N5O7.C32H50N4O6.C31H51N5O7S/c1-7-13-28(33(46)35(48)41-21-29(45)40-20-23-14-9-8-10-15-23)42-34(47)32-30-27(39(30,5)6)22-44(32)36(49)31(43-37(50)51-38(2,3)4)26-18-24-16-11-12-17-25(24)19-26;1-7-8-19-27(32(45)34(47)39-21-20-28(44)40-22-24-15-11-9-12-16-24)41-33(46)31-29-26(38(29,5)6)23-43(31)35(48)30(25-17-13-10-14-18-25)42-36(49)50-37(2,3)4;1-6-11-23(27(37)29(39)33-16-7-2)34-28(38)26-24-22(32(24,4)5)18-36(26)30(40)25(20-12-9-8-10-13-20)35-31(41)42-21-15-14-19(3)17-21;1-8-9-15-21(25(37)27(39)32-16-17-44(7,42)43)33-26(38)24-22-20(31(22,5)6)18-36(24)28(40)23(19-13-11-10-12-14-19)34-29(41)35-30(2,3)4/h7-12,14-17,26-28,30-32H,1,13,18-22H2,2-6H3,(H,40,45)(H,41,48)(H,42,47)(H,43,50);7,9,11-12,15-16,25-27,29-31H,1,8,10,13-14,17-23H2,2-6H3,(H,39,47)(H,40,44)(H,41,46)(H,42,49);7,19-26H,2,6,8-18H2,1,3-5H3,(H,33,39)(H,34,38)(H,35,41);8,19-24H,1,9-18H2,2-7H3,(H,32,39)(H,33,38)(H2,34,35,41)/t27-,28?,30-,31-,32-;26-,27?,29-,30-,31-;19?,21?,22-,23?,24-,25-,26-;20-,21?,22-,23-,24-/m0000/s1
InChIKeyIVFXJSLSIKPUBP-SUKOAMIUSA-N
MW2618.35 g/mol
LogP11.81
Rot. Bonds53

About tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 158815720) has the molecular formula C140H205N19O27S and a molecular weight of 2618.35 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
PubChem CID158815720
Molecular FormulaC140H205N19O27S
Molecular Weight2618.35 g/mol
Exact Mass2616.50
IUPAC Nametert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1.C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCS(C)(=O)=O.C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)NCc1ccccc1.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC1CCC(C)C1)C1CCCCC1)C2(C)C
InChIInChI=1S/C39H49N5O7.C38H55N5O7.C32H50N4O6.C31H51N5O7S/c1-7-13-28(33(46)35(48)41-21-29(45)40-20-23-14-9-8-10-15-23)42-34(47)32-30-27(39(30,5)6)22-44(32)36(49)31(43-37(50)51-38(2,3)4)26-18-24-16-11-12-17-25(24)19-26;1-7-8-19-27(32(45)34(47)39-21-20-28(44)40-22-24-15-11-9-12-16-24)41-33(46)31-29-26(38(29,5)6)23-43(31)35(48)30(25-17-13-10-14-18-25)42-36(49)50-37(2,3)4;1-6-11-23(27(37)29(39)33-16-7-2)34-28(38)26-24-22(32(24,4)5)18-36(26)30(40)25(20-12-9-8-10-13-20)35-31(41)42-21-15-14-19(3)17-21;1-8-9-15-21(25(37)27(39)32-16-17-44(7,42)43)33-26(38)24-22-20(31(22,5)6)18-36(24)28(40)23(19-13-11-10-12-14-19)34-29(41)35-30(2,3)4/h7-12,14-17,26-28,30-32H,1,13,18-22H2,2-6H3,(H,40,45)(H,41,48)(H,42,47)(H,43,50);7,9,11-12,15-16,25-27,29-31H,1,8,10,13-14,17-23H2,2-6H3,(H,39,47)(H,40,44)(H,41,46)(H,42,49);7,19-26H,2,6,8-18H2,1,3-5H3,(H,33,39)(H,34,38)(H,35,41);8,19-24H,1,9-18H2,2-7H3,(H,32,39)(H,33,38)(H2,34,35,41)/t27-,28?,30-,31-,32-;26-,27?,29-,30-,31-;19?,21?,22-,23?,24-,25-,26-;20-,21?,22-,23-,24-/m0000/s1
InChIKeyIVFXJSLSIKPUBP-SUKOAMIUSA-N
XLogP11.81
TPSA630.78 Ų
H-Bond Donors15
H-Bond Acceptors27
Rotatable Bonds53
Heavy Atoms187
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002618.35
LogP ≤ 511.81
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 158815720) is tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is C=CCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1.C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCS(C)(=O)=O.C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)NCc1ccccc1.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC1CCC(C)C1)C1CCCCC1)C2(C)C.
What is the InChIKey of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is IVFXJSLSIKPUBP-SUKOAMIUSA-N. The full InChI is InChI=1S/C39H49N5O7.C38H55N5O7.C32H50N4O6.C31H51N5O7S/c1-7-13-28(33(46)35(48)41-21-29(45)40-20-23-14-9-8-10-15-23)42-34(47)32-30-27(39(30,5)6)22-44(32)36(49)31(43-37(50)51-38(2,3)4)26-18-24-16-11-12-17-25(24)19-26;1-7-8-19-27(32(45)34(47)39-21-20-28(44)40-22-24-15-11-9-12-16-24)41-33(46)31-29-26(38(29,5)6)23-43(31)35(48)30(25-17-13-10-14-18-25)42-36(49)50-37(2,3)4;1-6-11-23(27(37)29(39)33-16-7-2)34-28(38)26-24-22(32(24,4)5)18-36(26)30(40)25(20-12-9-8-10-13-20)35-31(41)42-21-15-14-19(3)17-21;1-8-9-15-21(25(37)27(39)32-16-17-44(7,42)43)33-26(38)24-22-20(31(22,5)6)18-36(24)28(40)23(19-13-11-10-12-14-19)34-29(41)35-30(2,3)4/h7-12,14-17,26-28,30-32H,1,13,18-22H2,2-6H3,(H,40,45)(H,41,48)(H,42,47)(H,43,50);7,9,11-12,15-16,25-27,29-31H,1,8,10,13-14,17-23H2,2-6H3,(H,39,47)(H,40,44)(H,41,46)(H,42,49);7,19-26H,2,6,8-18H2,1,3-5H3,(H,33,39)(H,34,38)(H,35,41);8,19-24H,1,9-18H2,2-7H3,(H,32,39)(H,33,38)(H2,34,35,41)/t27-,28?,30-,31-,32-;26-,27?,29-,30-,31-;19?,21?,22-,23?,24-,25-,26-;20-,21?,22-,23-,24-/m0000/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 2618.35 g/mol, XLogP of 11.81, 53 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-N-[1-(2-methylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(3-methylcyclopentyl) N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 158815720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).