(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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

C208H303Cl4N27O39 — CID 158548809

About (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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

(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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 158548809) has the molecular formula C208H303Cl4N27O39 and a molecular weight of 3947.67 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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 Name: (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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: 158548809
• Molecular Formula: C208H303Cl4N27O39
• Molecular Weight: 3947.67 g/mol
• Exact Mass: 3943.13
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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
• SMILES: C#CCCNC(=O)C(=O)C(CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC13CC4CC(CC(C4)C1)C3)C1CCCCC1)C2(C)C.C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(=O)NCc1ccccc1.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)OC1(C)CC1.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(Cl)Cl.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC1C3(C)CCC(C3)C1(C)C)C1CCCCC1)C2(C)C.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)NCC(=O)NCc1ccccc1
• InChI: InChI=1S/C38H55N5O5.C36H53N5O7.C36H56N4O6.C35H54N4O8.C32H45Cl2N5O7.C31H40Cl2N4O6/c1-5-7-14-28(32(44)34(46)39-15-8-6-2)40-33(45)31-29-27(37(29,3)4)22-43(31)35(47)30(26-12-10-9-11-13-26)41-36(48)42-38-19-23-16-24(20-38)18-25(17-23)21-38;1-10-11-17-24(28(43)31(45)37-19-18-25(42)38-20-22-15-13-12-14-16-22)39-30(44)27-26-23(36(26,8)9)21-41(27)32(46)29(34(2,3)4)40-33(47)48-35(5,6)7;1-8-13-24(28(41)30(43)37-18-9-2)38-29(42)27-25-23(35(25,5)6)20-40(27)31(44)26(21-14-11-10-12-15-21)39-33(45)46-32-34(3,4)22-16-17-36(32,7)19-22;1-8-9-15-23(28(41)30(43)36-19-16-24(40)46-35(7)17-18-35)37-29(42)27-25-22(34(25,5)6)20-39(27)31(44)26(21-13-11-10-12-14-21)38-32(45)47-33(2,3)4;1-8-12-20(24(41)27(43)36-16-21(40)35-15-18-13-10-9-11-14-18)37-26(42)23-22-19(32(22,33)34)17-39(23)28(44)25(30(2,3)4)38-29(45)46-31(5,6)7;1-6-10-21(25(38)27(40)34-13-7-2)35-26(39)24-22-20(31(22,32)33)16-37(24)28(41)23(36-29(42)43-30(3,4)5)19-14-17-11-8-9-12-18(17)15-19/h2,5,23-31H,1,7-22H2,3-4H3,(H,39,46)(H,40,45)(H2,41,42,48);10,12-16,23-24,26-27,29H,1,11,17-21H2,2-9H3,(H,37,45)(H,38,42)(H,39,44)(H,40,47);9,21-27,32H,2,8,10-20H2,1,3-7H3,(H,37,43)(H,38,42)(H,39,45);8,21-23,25-27H,1,9-20H2,2-7H3,(H,36,43)(H,37,42)(H,38,45);9-11,13-14,19-20,22-23,25H,8,12,15-17H2,1-7H3,(H,35,40)(H,36,43)(H,37,42)(H,38,45);7-9,11-12,19-24H,2,6,10,13-16H2,1,3-5H3,(H,34,40)(H,35,39)(H,36,42)/t23?,24?,25?,27-,28?,29-,30-,31-,38?;23-,24?,26-,27-,29+;22?,23-,24?,25-,26-,27-,32?,36?;22-,23?,25-,26-,27-;19-,20?,22-,23-,25+;20-,21?,22-,23-,24-/m000000/s1
• InChIKey: HPLMZAWYGBVAFE-LHXKOMRWSA-N
• XLogP: 21.10
• TPSA: 890.76 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 39
• Rotatable Bonds: 76
• Heavy Atoms: 278
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3947.67
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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 (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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 158548809) is (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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 (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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 (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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#CCCNC(=O)C(=O)C(CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC13CC4CC(CC(C4)C1)C3)C1CCCCC1)C2(C)C.C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(=O)NCc1ccccc1.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)OC1(C)CC1.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(Cl)Cl.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC1C3(C)CCC(C3)C1(C)C)C1CCCCC1)C2(C)C.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)NCC(=O)NCc1ccccc1.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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 HPLMZAWYGBVAFE-LHXKOMRWSA-N. The full InChI is InChI=1S/C38H55N5O5.C36H53N5O7.C36H56N4O6.C35H54N4O8.C32H45Cl2N5O7.C31H40Cl2N4O6/c1-5-7-14-28(32(44)34(46)39-15-8-6-2)40-33(45)31-29-27(37(29,3)4)22-43(31)35(47)30(26-12-10-9-11-13-26)41-36(48)42-38-19-23-16-24(20-38)18-25(17-23)21-38;1-10-11-17-24(28(43)31(45)37-19-18-25(42)38-20-22-15-13-12-14-16-22)39-30(44)27-26-23(36(26,8)9)21-41(27)32(46)29(34(2,3)4)40-33(47)48-35(5,6)7;1-8-13-24(28(41)30(43)37-18-9-2)38-29(42)27-25-23(35(25,5)6)20-40(27)31(44)26(21-14-11-10-12-15-21)39-33(45)46-32-34(3,4)22-16-17-36(32,7)19-22;1-8-9-15-23(28(41)30(43)36-19-16-24(40)46-35(7)17-18-35)37-29(42)27-25-22(34(25,5)6)20-39(27)31(44)26(21-13-11-10-12-14-21)38-32(45)47-33(2,3)4;1-8-12-20(24(41)27(43)36-16-21(40)35-15-18-13-10-9-11-14-18)37-26(42)23-22-19(32(22,33)34)17-39(23)28(44)25(30(2,3)4)38-29(45)46-31(5,6)7;1-6-10-21(25(38)27(40)34-13-7-2)35-26(39)24-22-20(31(22,32)33)16-37(24)28(41)23(36-29(42)43-30(3,4)5)19-14-17-11-8-9-12-18(17)15-19/h2,5,23-31H,1,7-22H2,3-4H3,(H,39,46)(H,40,45)(H2,41,42,48);10,12-16,23-24,26-27,29H,1,11,17-21H2,2-9H3,(H,37,45)(H,38,42)(H,39,44)(H,40,47);9,21-27,32H,2,8,10-20H2,1,3-7H3,(H,37,43)(H,38,42)(H,39,45);8,21-23,25-27H,1,9-20H2,2-7H3,(H,36,43)(H,37,42)(H,38,45);9-11,13-14,19-20,22-23,25H,8,12,15-17H2,1-7H3,(H,35,40)(H,36,43)(H,37,42)(H,38,45);7-9,11-12,19-24H,2,6,10,13-16H2,1,3-5H3,(H,34,40)(H,35,39)(H,36,42)/t23?,24?,25?,27-,28?,29-,30-,31-,38?;23-,24?,26-,27-,29+;22?,23-,24?,25-,26-,27-,32?,36?;22-,23?,25-,26-,27-;19-,20?,22-,23-,25+;20-,21?,22-,23-,24-/m000000/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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?

(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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 3947.67 g/mol, XLogP of 21.10, 76 rotatable bonds, 21 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(1-methylcyclopropyl) 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 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 158548809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).