1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate

C171H248Cl4N12O30 — CID 160985347

IUPAC1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
SMILESC=CCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(Cl)Cl.C=CCCC(CC(=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)CCCC(=O)OC(C)(C)CC.C=CCCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C.C=CCCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1Cc3ccccc3C1)C2(C)C.CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(Cl)Cl)C(=O)C(=O)CC
InChIInChI=1S/C38H60N2O8.C37H51N3O5.C34H53N3O5.C31H40Cl2N2O6.C31H44Cl2N2O6/c1-10-12-17-25(33(44)27(41)20-16-21-29(43)47-37(6,7)11-2)22-28(42)32-30-26(38(30,8)9)23-40(32)34(45)31(24-18-14-13-15-19-24)39-35(46)48-36(3,4)5;1-8-10-12-18-28(41)33(43)25(15-11-9-2)21-29(42)32-30-27(37(30,6)7)22-40(32)34(44)31(38-35(45)39-36(3,4)5)26-19-23-16-13-14-17-24(23)20-26;1-8-10-13-19-25(38)30(40)23(16-11-9-2)20-26(39)29-27-24(34(27,6)7)21-37(29)31(41)28(22-17-14-12-15-18-22)35-32(42)36-33(3,4)5;1-6-10-19(27(38)22(36)7-2)15-23(37)26-24-21(31(24,32)33)16-35(26)28(39)25(34-29(40)41-30(3,4)5)20-13-17-11-8-9-12-18(17)14-20;1-6-8-13-20(27(38)22(36)16-9-7-2)17-23(37)26-24-21(31(24,32)33)18-35(26)28(39)25(19-14-11-10-12-15-19)34-29(40)41-30(3,4)5/h10,24-26,30-32H,1,11-23H2,2-9H3,(H,39,46);8-9,13-14,16-17,25-27,30-32H,1-2,10-12,15,18-22H2,3-7H3,(H2,38,39,45);8-9,22-24,27-29H,1-2,10-21H2,3-7H3,(H2,35,36,42);8-9,11-12,19-21,24-26H,6-7,10,13-16H2,1-5H3,(H,34,40);6-7,19-21,24-26H,1-2,8-18H2,3-5H3,(H,34,40)/t25?,26-,30-,31-,32+;25?,27-,30-,31-,32+;23?,24-,27-,28-,29+;19?,21-,24-,25-,26+;20?,21-,24-,25-,26+/m00000/s1
InChIKeyTTWZEBWOPNNKNZ-OOAXCMJCSA-N
MW3093.73 g/mol
LogP28.05
Rot. Bonds72

About 1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate

1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate (PubChem CID 160985347) has the molecular formula C171H248Cl4N12O30 and a molecular weight of 3093.73 g/mol. Its IUPAC name is 1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate.

Molecular Properties

Compound Name1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
PubChem CID160985347
Molecular FormulaC171H248Cl4N12O30
Molecular Weight3093.73 g/mol
Exact Mass3089.70
IUPAC Name1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
SMILESC=CCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(Cl)Cl.C=CCCC(CC(=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)CCCC(=O)OC(C)(C)CC.C=CCCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C.C=CCCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1Cc3ccccc3C1)C2(C)C.CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(Cl)Cl)C(=O)C(=O)CC
InChIInChI=1S/C38H60N2O8.C37H51N3O5.C34H53N3O5.C31H40Cl2N2O6.C31H44Cl2N2O6/c1-10-12-17-25(33(44)27(41)20-16-21-29(43)47-37(6,7)11-2)22-28(42)32-30-26(38(30,8)9)23-40(32)34(45)31(24-18-14-13-15-19-24)39-35(46)48-36(3,4)5;1-8-10-12-18-28(41)33(43)25(15-11-9-2)21-29(42)32-30-27(37(30,6)7)22-40(32)34(44)31(38-35(45)39-36(3,4)5)26-19-23-16-13-14-17-24(23)20-26;1-8-10-13-19-25(38)30(40)23(16-11-9-2)20-26(39)29-27-24(34(27,6)7)21-37(29)31(41)28(22-17-14-12-15-18-22)35-32(42)36-33(3,4)5;1-6-10-19(27(38)22(36)7-2)15-23(37)26-24-21(31(24,32)33)16-35(26)28(39)25(34-29(40)41-30(3,4)5)20-13-17-11-8-9-12-18(17)14-20;1-6-8-13-20(27(38)22(36)16-9-7-2)17-23(37)26-24-21(31(24,32)33)18-35(26)28(39)25(19-14-11-10-12-15-19)34-29(40)41-30(3,4)5/h10,24-26,30-32H,1,11-23H2,2-9H3,(H,39,46);8-9,13-14,16-17,25-27,30-32H,1-2,10-12,15,18-22H2,3-7H3,(H2,38,39,45);8-9,22-24,27-29H,1-2,10-21H2,3-7H3,(H2,35,36,42);8-9,11-12,19-21,24-26H,6-7,10,13-16H2,1-5H3,(H,34,40);6-7,19-21,24-26H,1-2,8-18H2,3-5H3,(H,34,40)/t25?,26-,30-,31-,32+;25?,27-,30-,31-,32+;23?,24-,27-,28-,29+;19?,21-,24-,25-,26+;20?,21-,24-,25-,26+/m00000/s1
InChIKeyTTWZEBWOPNNKNZ-OOAXCMJCSA-N
XLogP28.05
TPSA581.15 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds72
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003093.73
LogP ≤ 528.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Analyze 1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate with MolForge

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Launch Full Analysis

Related Compounds

(1-methylcyclopentyl) 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
CID 58263379
1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea
CID 58263215
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-(8-benzylsulfonyl-3-but-3-enyl-4,5-dioxooctanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58263046
tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
CID 158934836
1-(1-adamantyl)-3-[(2S)-1-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;1-butan-2-yl-3-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]urea;tert-butyl 7-[2-[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-(4,5,9-trioxo-11-phenyl-3-prop-2-enylundecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea;3-(cyclobutylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide
CID 157472338
tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21017404
bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-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 158028682
tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;bis(dichloromethane);N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-6-[2-[(1S,2S,5R)-3-[(2S)-3,3-dimethyl-2-(phenylcarbamoylamino)butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,5-dioxononanamide;propane
CID 160700806
tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dibromo-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
CID 159707334
2-methylbutan-2-yl 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
CID 58604870
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(cyclohexylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;(2-methylcyclohexyl) N-[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 159304984
benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate
CID 159834553

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate?
The IUPAC name of 1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate (CID 160985347) is 1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate.
What is the SMILES notation for 1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate?
The canonical SMILES for 1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate is C=CCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(Cl)Cl.C=CCCC(CC(=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)CCCC(=O)OC(C)(C)CC.C=CCCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C.C=CCCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1Cc3ccccc3C1)C2(C)C.CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(Cl)Cl)C(=O)C(=O)CC.
What is the InChIKey of 1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate?
The InChIKey is TTWZEBWOPNNKNZ-OOAXCMJCSA-N. The full InChI is InChI=1S/C38H60N2O8.C37H51N3O5.C34H53N3O5.C31H40Cl2N2O6.C31H44Cl2N2O6/c1-10-12-17-25(33(44)27(41)20-16-21-29(43)47-37(6,7)11-2)22-28(42)32-30-26(38(30,8)9)23-40(32)34(45)31(24-18-14-13-15-19-24)39-35(46)48-36(3,4)5;1-8-10-12-18-28(41)33(43)25(15-11-9-2)21-29(42)32-30-27(37(30,6)7)22-40(32)34(44)31(38-35(45)39-36(3,4)5)26-19-23-16-13-14-17-24(23)20-26;1-8-10-13-19-25(38)30(40)23(16-11-9-2)20-26(39)29-27-24(34(27,6)7)21-37(29)31(41)28(22-17-14-12-15-18-22)35-32(42)36-33(3,4)5;1-6-10-19(27(38)22(36)7-2)15-23(37)26-24-21(31(24,32)33)16-35(26)28(39)25(34-29(40)41-30(3,4)5)20-13-17-11-8-9-12-18(17)14-20;1-6-8-13-20(27(38)22(36)16-9-7-2)17-23(37)26-24-21(31(24,32)33)18-35(26)28(39)25(19-14-11-10-12-15-19)34-29(40)41-30(3,4)5/h10,24-26,30-32H,1,11-23H2,2-9H3,(H,39,46);8-9,13-14,16-17,25-27,30-32H,1-2,10-12,15,18-22H2,3-7H3,(H2,38,39,45);8-9,22-24,27-29H,1-2,10-21H2,3-7H3,(H2,35,36,42);8-9,11-12,19-21,24-26H,6-7,10,13-16H2,1-5H3,(H,34,40);6-7,19-21,24-26H,1-2,8-18H2,3-5H3,(H,34,40)/t25?,26-,30-,31-,32+;25?,27-,30-,31-,32+;23?,24-,27-,28-,29+;19?,21-,24-,25-,26+;20?,21-,24-,25-,26+/m00000/s1.
What are the key properties of 1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate?
1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate has a molecular weight of 3093.73 g/mol, XLogP of 28.05, 72 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate is sourced from PubChem (CID 160985347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).