About (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 158277763) has the molecular formula C113H178N20O21S4
and a molecular weight of 2281.05 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
Frequently Asked Questions
What is the IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 158277763) is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is 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)C1CCCCC1)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)c1ccccn1)C(C)(C)C)C1CCCCC1)C2(C)C.CC(C)N(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)(C)C)S(=O)(=O)c1cccs1.
What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is GJVAZUDIILZEAV-KMTTWLSNSA-N. The full InChI is InChI=1S/C39H61N7O7S.C38H59N7O7S.C36H58N6O7S2/c1-9-11-19-27(33(47)35(49)41-21-10-2)42-34(48)32-30-26(39(30,6)7)23-46(32)36(50)31(25-17-13-12-14-18-25)44-37(51)43-28(38(3,4)5)24-45(8)54(52,53)29-20-15-16-22-40-29;1-9-16-26(32(46)34(48)40-20-10-2)41-33(47)31-29-25(38(29,6)7)22-45(31)35(49)30(24-17-12-11-13-18-24)43-36(50)42-27(37(3,4)5)23-44(8)53(51,52)28-19-14-15-21-39-28;1-20(2)42(51(48,49)25-15-12-16-50-25)19-24(34(3,4)5)39-33(47)40-29(35(6,7)8)32(46)41-18-22-26(36(22,9)10)27(41)31(45)38-23(28(43)30(37)44)17-21-13-11-14-21/h10,15-16,20,22,25-28,30-32H,2,9,11-14,17-19,21,23-24H2,1,3-8H3,(H,41,49)(H,42,48)(H2,43,44,51);10,14-15,19,21,24-27,29-31H,2,9,11-13,16-18,20,22-23H2,1,3-8H3,(H,40,48)(H,41,47)(H2,42,43,50);12,15-16,20-24,26-27,29H,11,13-14,17-19H2,1-10H3,(H2,37,44)(H,38,45)(H2,39,40,47)/t26-,27?,28+,30-,31-,32-;25-,26?,27+,29-,30-,31-;22-,23?,24+,26-,27-,29+/m000/s1.
What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 2281.05 g/mol, XLogP of 9.89, 47 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-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-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 158277763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).