N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C191H282F3N29O30S — CID 160737974

IUPACN-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-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(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)C1(C)CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C1(C)CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc3ccccc3c1)C1(C)CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccs1)C1(C)CCCCC1)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)[C@@H](NC(=O)c1cnccn1)C1(C)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C43H58N6O6.C38H57N7O6.C38H61N5O6.C37H54N6O6S.C35H52F3N5O6/c1-8-20-44-38(53)33(50)30(21-25-16-17-25)46-37(52)32-31-28(42(31,5)6)24-49(32)40(55)35(41(2,3)4)48-39(54)34(43(7)18-12-9-13-19-43)47-36(51)27-22-26-14-10-11-15-29(26)45-23-27;1-9-11-15-24(28(46)33(49)41-18-10-2)42-32(48)27-26-23(37(26,6)7)22-45(27)35(51)30(36(3,4)5)44-34(50)29(38(8)16-13-12-14-17-38)43-31(47)25-21-39-19-20-40-25;1-11-19-39-31(46)27(44)24(20-22-15-16-22)40-30(45)26-25-23(37(25,8)9)21-43(26)33(48)29(35(2,3)4)41-32(47)28(42-34(49)36(5,6)7)38(10)17-13-12-14-18-38;1-8-16-38-30(46)26(44)23(19-21-12-13-21)40-29(45)25-24-22(36(24,5)6)20-43(25)34(49)28(35(2,3)4)42-31(47)27(37(7)14-10-9-11-15-37)41-32(48)33-39-17-18-50-33;1-8-16-39-28(46)24(44)21(17-19-12-13-19)40-27(45)23-22-20(33(22,5)6)18-43(23)30(48)26(32(2,3)4)41-29(47)25(42-31(49)35(36,37)38)34(7)14-10-9-11-15-34/h8,10-11,14-15,22-23,25,28,30-32,34-35H,1,9,12-13,16-21,24H2,2-7H3,(H,44,53)(H,46,52)(H,47,51)(H,48,54);10,19-21,23-24,26-27,29-30H,2,9,11-18,22H2,1,3-8H3,(H,41,49)(H,42,48)(H,43,47)(H,44,50);11,22-26,28-29H,1,12-21H2,2-10H3,(H,39,46)(H,40,45)(H,41,47)(H,42,49);8,17-18,21-25,27-28H,1,9-16,19-20H2,2-7H3,(H,38,46)(H,40,45)(H,41,48)(H,42,47);8,19-23,25-26H,1,9-18H2,2-7H3,(H,39,46)(H,40,45)(H,41,47)(H,42,49)/t28-,30?,31-,32-,34+,35+;23-,24?,26-,27-,29+,30+;23-,24?,25-,26-,28+,29+;22-,23?,24-,25-,27+,28+;20-,21?,22-,23-,25+,26+/m00000/s1
InChIKeyRVEVNMNGUARXGO-DGYKFWSYSA-N
MW3553.59 g/mol
LogP17.79
Rot. Bonds69

About N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 160737974) has the molecular formula C191H282F3N29O30S and a molecular weight of 3553.59 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-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 NameN-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID160737974
Molecular FormulaC191H282F3N29O30S
Molecular Weight3553.59 g/mol
Exact Mass3551.11
IUPAC NameN-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-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(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)C1(C)CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C1(C)CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc3ccccc3c1)C1(C)CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccs1)C1(C)CCCCC1)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)[C@@H](NC(=O)c1cnccn1)C1(C)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C43H58N6O6.C38H57N7O6.C38H61N5O6.C37H54N6O6S.C35H52F3N5O6/c1-8-20-44-38(53)33(50)30(21-25-16-17-25)46-37(52)32-31-28(42(31,5)6)24-49(32)40(55)35(41(2,3)4)48-39(54)34(43(7)18-12-9-13-19-43)47-36(51)27-22-26-14-10-11-15-29(26)45-23-27;1-9-11-15-24(28(46)33(49)41-18-10-2)42-32(48)27-26-23(37(26,6)7)22-45(27)35(51)30(36(3,4)5)44-34(50)29(38(8)16-13-12-14-17-38)43-31(47)25-21-39-19-20-40-25;1-11-19-39-31(46)27(44)24(20-22-15-16-22)40-30(45)26-25-23(37(25,8)9)21-43(26)33(48)29(35(2,3)4)41-32(47)28(42-34(49)36(5,6)7)38(10)17-13-12-14-18-38;1-8-16-38-30(46)26(44)23(19-21-12-13-21)40-29(45)25-24-22(36(24,5)6)20-43(25)34(49)28(35(2,3)4)42-31(47)27(37(7)14-10-9-11-15-37)41-32(48)33-39-17-18-50-33;1-8-16-39-28(46)24(44)21(17-19-12-13-19)40-27(45)23-22-20(33(22,5)6)18-43(23)30(48)26(32(2,3)4)41-29(47)25(42-31(49)35(36,37)38)34(7)14-10-9-11-15-34/h8,10-11,14-15,22-23,25,28,30-32,34-35H,1,9,12-13,16-21,24H2,2-7H3,(H,44,53)(H,46,52)(H,47,51)(H,48,54);10,19-21,23-24,26-27,29-30H,2,9,11-18,22H2,1,3-8H3,(H,41,49)(H,42,48)(H,43,47)(H,44,50);11,22-26,28-29H,1,12-21H2,2-10H3,(H,39,46)(H,40,45)(H,41,47)(H,42,49);8,17-18,21-25,27-28H,1,9-16,19-20H2,2-7H3,(H,38,46)(H,40,45)(H,41,48)(H,42,47);8,19-23,25-26H,1,9-18H2,2-7H3,(H,39,46)(H,40,45)(H,41,47)(H,42,49)/t28-,30?,31-,32-,34+,35+;23-,24?,26-,27-,29+,30+;23-,24?,25-,26-,28+,29+;22-,23?,24-,25-,27+,28+;20-,21?,22-,23-,25+,26+/m00000/s1
InChIKeyRVEVNMNGUARXGO-DGYKFWSYSA-N
XLogP17.79
TPSA820.46 Ų
H-Bond Donors20
H-Bond Acceptors35
Rotatable Bonds69
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003553.59
LogP ≤ 517.79
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1035

Analyze N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-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 N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-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 N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 160737974) is N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-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 N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-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 N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-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(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)C1(C)CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C1(C)CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc3ccccc3c1)C1(C)CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccs1)C1(C)CCCCC1)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)[C@@H](NC(=O)c1cnccn1)C1(C)CCCCC1)C(C)(C)C)C2(C)C.
What is the InChIKey of N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-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 RVEVNMNGUARXGO-DGYKFWSYSA-N. The full InChI is InChI=1S/C43H58N6O6.C38H57N7O6.C38H61N5O6.C37H54N6O6S.C35H52F3N5O6/c1-8-20-44-38(53)33(50)30(21-25-16-17-25)46-37(52)32-31-28(42(31,5)6)24-49(32)40(55)35(41(2,3)4)48-39(54)34(43(7)18-12-9-13-19-43)47-36(51)27-22-26-14-10-11-15-29(26)45-23-27;1-9-11-15-24(28(46)33(49)41-18-10-2)42-32(48)27-26-23(37(26,6)7)22-45(27)35(51)30(36(3,4)5)44-34(50)29(38(8)16-13-12-14-17-38)43-31(47)25-21-39-19-20-40-25;1-11-19-39-31(46)27(44)24(20-22-15-16-22)40-30(45)26-25-23(37(25,8)9)21-43(26)33(48)29(35(2,3)4)41-32(47)28(42-34(49)36(5,6)7)38(10)17-13-12-14-18-38;1-8-16-38-30(46)26(44)23(19-21-12-13-21)40-29(45)25-24-22(36(24,5)6)20-43(25)34(49)28(35(2,3)4)42-31(47)27(37(7)14-10-9-11-15-37)41-32(48)33-39-17-18-50-33;1-8-16-39-28(46)24(44)21(17-19-12-13-19)40-27(45)23-22-20(33(22,5)6)18-43(23)30(48)26(32(2,3)4)41-29(47)25(42-31(49)35(36,37)38)34(7)14-10-9-11-15-34/h8,10-11,14-15,22-23,25,28,30-32,34-35H,1,9,12-13,16-21,24H2,2-7H3,(H,44,53)(H,46,52)(H,47,51)(H,48,54);10,19-21,23-24,26-27,29-30H,2,9,11-18,22H2,1,3-8H3,(H,41,49)(H,42,48)(H,43,47)(H,44,50);11,22-26,28-29H,1,12-21H2,2-10H3,(H,39,46)(H,40,45)(H,41,47)(H,42,49);8,17-18,21-25,27-28H,1,9-16,19-20H2,2-7H3,(H,38,46)(H,40,45)(H,41,48)(H,42,47);8,19-23,25-26H,1,9-18H2,2-7H3,(H,39,46)(H,40,45)(H,41,47)(H,42,49)/t28-,30?,31-,32-,34+,35+;23-,24?,26-,27-,29+,30+;23-,24?,25-,26-,28+,29+;22-,23?,24-,25-,27+,28+;20-,21?,22-,23-,25+,26+/m00000/s1.
What are the key properties of N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-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 3553.59 g/mol, XLogP of 17.79, 69 rotatable bonds, 20 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]quinoline-3-carboxamide;N-[(1S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]-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)-2-(2,2-dimethylpropanoylamino)-2-(1-methylcyclohexyl)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-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 160737974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).