(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C177H265N15O35S3 — CID 161285829

IUPAC(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@H]1C[C@@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CCCC[C@@H](CC(=O)[C@@H]1[C@@H]2[C@H](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)NC1CC1
InChIInChI=1S/C40H52N4O9S.C40H55N3O9S.C37H62N4O7S.2C30H48N2O5/c1-6-24-20-40(24,38(48)43-54(49,50)27-13-14-27)21-33(45)32-18-26-22-44(32)37(47)28(39(2,3)4)19-35(46)53-34-16-23(34)10-8-7-9-11-30-36(52-26)42-31-17-25(51-5)12-15-29(31)41-30;1-7-27-19-40(27,36(47)41-53(49,50)29-14-15-29)20-33(44)32-17-28-22-43(32)35(46)31(38(2,3)4)18-34(45)51-24-39(5,6)16-9-8-11-25-12-10-13-26-21-42(23-30(25)26)37(48)52-28;1-10-11-15-23(29(43)31(44)38-24-16-17-24)20-26(42)28-27-25(36(27,8)9)21-41(28)32(45)30(34(2,3)4)39-33(46)40-37(18-13-12-14-19-37)22-49(47,48)35(5,6)7;2*1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17/h6,12,15,17,23-24,26-28,32,34H,1,7-11,13-14,16,18-22H2,2-5H3,(H,43,48);7,10,12-13,27-29,31-32H,1,8-9,11,14-24H2,2-6H3,(H,41,47);23-25,27-28,30H,10-22H2,1-9H3,(H,38,44)(H2,39,40,46);2*17-18,20-21,23-24H,9-16H2,1-8H3,(H2,31,36)/t23-,24+,26+,28+,32-,34-,40+;27-,28-,31-,32+,40-;23-,25-,27-,28+,30+;18?,20-,21+,23+,24-;18-,20+,21-,23-,24+/m01010/s1
InChIKeyVFRYVELDVHBIBY-ICXAYTIMSA-N
MW3259.34 g/mol
LogP23.47
Rot. Bonds51

About (3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 161285829) has the molecular formula C177H265N15O35S3 and a molecular weight of 3259.34 g/mol. Its IUPAC name is (3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
PubChem CID161285829
Molecular FormulaC177H265N15O35S3
Molecular Weight3259.34 g/mol
Exact Mass3256.86
IUPAC Name(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@H]1C[C@@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CCCC[C@@H](CC(=O)[C@@H]1[C@@H]2[C@H](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)NC1CC1
InChIInChI=1S/C40H52N4O9S.C40H55N3O9S.C37H62N4O7S.2C30H48N2O5/c1-6-24-20-40(24,38(48)43-54(49,50)27-13-14-27)21-33(45)32-18-26-22-44(32)37(47)28(39(2,3)4)19-35(46)53-34-16-23(34)10-8-7-9-11-30-36(52-26)42-31-17-25(51-5)12-15-29(31)41-30;1-7-27-19-40(27,36(47)41-53(49,50)29-14-15-29)20-33(44)32-17-28-22-43(32)35(46)31(38(2,3)4)18-34(45)51-24-39(5,6)16-9-8-11-25-12-10-13-26-21-42(23-30(25)26)37(48)52-28;1-10-11-15-23(29(43)31(44)38-24-16-17-24)20-26(42)28-27-25(36(27,8)9)21-41(28)32(45)30(34(2,3)4)39-33(46)40-37(18-13-12-14-19-37)22-49(47,48)35(5,6)7;2*1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17/h6,12,15,17,23-24,26-28,32,34H,1,7-11,13-14,16,18-22H2,2-5H3,(H,43,48);7,10,12-13,27-29,31-32H,1,8-9,11,14-24H2,2-6H3,(H,41,47);23-25,27-28,30H,10-22H2,1-9H3,(H,38,44)(H2,39,40,46);2*17-18,20-21,23-24H,9-16H2,1-8H3,(H2,31,36)/t23-,24+,26+,28+,32-,34-,40+;27-,28-,31-,32+,40-;23-,25-,27-,28+,30+;18?,20-,21+,23+,24-;18-,20+,21-,23-,24+/m01010/s1
InChIKeyVFRYVELDVHBIBY-ICXAYTIMSA-N
XLogP23.47
TPSA715.66 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds51
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003259.34
LogP ≤ 523.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Analyze (3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(1R,2R)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-11,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 160978619
trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 123348792
cis-(1R,2R)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 58428445
(1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
CID 159515697
(1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 161291339
trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 161305947
(18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 158764148
trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 147841116
tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 161221972
trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 160633048
(2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide
CID 159600214
(1R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
CID 170996993

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?
The IUPAC name of (3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 161285829) is (3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.
What is the SMILES notation for (3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?
The canonical SMILES for (3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@H]1C[C@@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CCCC[C@@H](CC(=O)[C@@H]1[C@@H]2[C@H](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)NC1CC1.
What is the InChIKey of (3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?
The InChIKey is VFRYVELDVHBIBY-ICXAYTIMSA-N. The full InChI is InChI=1S/C40H52N4O9S.C40H55N3O9S.C37H62N4O7S.2C30H48N2O5/c1-6-24-20-40(24,38(48)43-54(49,50)27-13-14-27)21-33(45)32-18-26-22-44(32)37(47)28(39(2,3)4)19-35(46)53-34-16-23(34)10-8-7-9-11-30-36(52-26)42-31-17-25(51-5)12-15-29(31)41-30;1-7-27-19-40(27,36(47)41-53(49,50)29-14-15-29)20-33(44)32-17-28-22-43(32)35(46)31(38(2,3)4)18-34(45)51-24-39(5,6)16-9-8-11-25-12-10-13-26-21-42(23-30(25)26)37(48)52-28;1-10-11-15-23(29(43)31(44)38-24-16-17-24)20-26(42)28-27-25(36(27,8)9)21-41(28)32(45)30(34(2,3)4)39-33(46)40-37(18-13-12-14-19-37)22-49(47,48)35(5,6)7;2*1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17/h6,12,15,17,23-24,26-28,32,34H,1,7-11,13-14,16,18-22H2,2-5H3,(H,43,48);7,10,12-13,27-29,31-32H,1,8-9,11,14-24H2,2-6H3,(H,41,47);23-25,27-28,30H,10-22H2,1-9H3,(H,38,44)(H2,39,40,46);2*17-18,20-21,23-24H,9-16H2,1-8H3,(H2,31,36)/t23-,24+,26+,28+,32-,34-,40+;27-,28-,31-,32+,40-;23-,25-,27-,28+,30+;18?,20-,21+,23+,24-;18-,20+,21-,23-,24+/m01010/s1.
What are the key properties of (3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?
(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 3259.34 g/mol, XLogP of 23.47, 51 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(1R,2S)-1-[2-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;(3S)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide;trans-(1R,2S)-1-[2-[(1R,18S,20S,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 161285829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).