(3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C146H163F11N22O29 — CID 163934959

IUPAC(3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)C(=O)NC(C)C)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)C(=O)NCc3ccccc3)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)C(N)=O)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCCC3=O)CC4(F)F)cc12
InChIInChI=1S/C33H35F2N5O6.C32H35F3N4O6.C29H35F2N5O6.C26H29F2N5O6.C26H29F2N3O5/c1-46-26-11-5-10-22-21(26)14-24(38-22)31(45)40-18-32(17-33(32,34)35)15-25(40)29(43)39-23(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19;1-44-28-11-5-10-23-22(28)15-25(37-23)31(43)39-16-21(32(33,34)35)14-26(39)30(42)38-24(13-20-9-6-12-36-29(20)41)27(40)18-45-17-19-7-3-2-4-8-19;1-15(2)33-26(40)23(37)19(10-16-6-5-9-32-24(16)38)35-25(39)21-12-28(13-29(28,30)31)14-36(21)27(41)20-11-17-18(34-20)7-4-8-22(17)42-3;1-39-19-6-2-5-15-14(19)9-17(31-15)24(38)33-12-25(11-26(25,27)28)10-18(33)23(37)32-16(20(34)21(29)35)8-13-4-3-7-30-22(13)36;1-36-22-8-4-6-18-17(22)10-19(30-18)24(35)31-14-25(13-26(25,27)28)11-20(31)23(34)29-16(12-32)9-15-5-2-3-7-21(15)33/h2-5,7-8,10-11,14,20,23,25,38H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43);2-5,7-8,10-11,15,20-21,24,26,37H,6,9,12-14,16-18H2,1H3,(H,36,41)(H,38,42);4,7-8,11,15-16,19,21,34H,5-6,9-10,12-14H2,1-3H3,(H,32,38)(H,33,40)(H,35,39);2,5-6,9,13,16,18,31H,3-4,7-8,10-12H2,1H3,(H2,29,35)(H,30,36)(H,32,37);4,6,8,10,12,15-16,20,30H,2-3,5,7,9,11,13-14H2,1H3,(H,29,34)/t20-,23-,25-,32-;20-,21+,24-,26-;16-,19-,21-,28-;13-,16-,18-,25-;15-,16-,20-,25-/m00000/s1
InChIKeyRLXKTQQWSCEOHY-CBTGMYRXSA-N
MW2899.01 g/mol
LogP12.49
Rot. Bonds45

About (3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 163934959) has the molecular formula C146H163F11N22O29 and a molecular weight of 2899.01 g/mol. Its IUPAC name is (3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID163934959
Molecular FormulaC146H163F11N22O29
Molecular Weight2899.01 g/mol
Exact Mass2897.18
IUPAC Name(3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)C(=O)NC(C)C)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)C(=O)NCc3ccccc3)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)C(N)=O)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCCC3=O)CC4(F)F)cc12
InChIInChI=1S/C33H35F2N5O6.C32H35F3N4O6.C29H35F2N5O6.C26H29F2N5O6.C26H29F2N3O5/c1-46-26-11-5-10-22-21(26)14-24(38-22)31(45)40-18-32(17-33(32,34)35)15-25(40)29(43)39-23(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19;1-44-28-11-5-10-23-22(28)15-25(37-23)31(43)39-16-21(32(33,34)35)14-26(39)30(42)38-24(13-20-9-6-12-36-29(20)41)27(40)18-45-17-19-7-3-2-4-8-19;1-15(2)33-26(40)23(37)19(10-16-6-5-9-32-24(16)38)35-25(39)21-12-28(13-29(28,30)31)14-36(21)27(41)20-11-17-18(34-20)7-4-8-22(17)42-3;1-39-19-6-2-5-15-14(19)9-17(31-15)24(38)33-12-25(11-26(25,27)28)10-18(33)23(37)32-16(20(34)21(29)35)8-13-4-3-7-30-22(13)36;1-36-22-8-4-6-18-17(22)10-19(30-18)24(35)31-14-25(13-26(25,27)28)11-20(31)23(34)29-16(12-32)9-15-5-2-3-7-21(15)33/h2-5,7-8,10-11,14,20,23,25,38H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43);2-5,7-8,10-11,15,20-21,24,26,37H,6,9,12-14,16-18H2,1H3,(H,36,41)(H,38,42);4,7-8,11,15-16,19,21,34H,5-6,9-10,12-14H2,1-3H3,(H,32,38)(H,33,40)(H,35,39);2,5-6,9,13,16,18,31H,3-4,7-8,10-12H2,1H3,(H2,29,35)(H,30,36)(H,32,37);4,6,8,10,12,15-16,20,30H,2-3,5,7,9,11,13-14H2,1H3,(H,29,34)/t20-,23-,25-,32-;20-,21+,24-,26-;16-,19-,21-,28-;13-,16-,18-,25-;15-,16-,20-,25-/m00000/s1
InChIKeyRLXKTQQWSCEOHY-CBTGMYRXSA-N
XLogP12.49
TPSA701.49 Ų
H-Bond Donors17
H-Bond Acceptors29
Rotatable Bonds45
Heavy Atoms208
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002899.01
LogP ≤ 512.49
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzofuran-2-yl-[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]methanone;[5-(1,1-difluoroethyl)furan-2-yl]-[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]methanone;(3,5-dimethylfuran-2-yl)-[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]methanone;(5-ethylfuran-2-yl)-[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]methanone;5-[1-(1H-indol-3-yl)ethenyl]-2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;(5-methylfuran-2-yl)-[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]methanone;1,3-oxazol-2-yl-[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]methanone;1,3-oxazol-5-yl-[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]methanone
CID 158064950
N-[[1-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperidin-3-yl]methyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;N-[[1-[[4-(1,1-difluoroethoxy)phenyl]methyl]piperidin-3-yl]methyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;N-ethyl-4,6-difluoro-N-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-1H-indole-2-carboxamide;N-ethyl-4,6-difluoro-N-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methyl]-1H-indole-2-carboxamide;N-ethyl-5,6-difluoro-N-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methyl]-1H-indole-2-carboxamide;N-ethyl-N-[[1-[(4-ethylphenyl)methyl]piperidin-3-yl]methyl]-5,6-difluoro-1H-indole-2-carboxamide;N-ethyl-N-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-5-phenylmethoxy-1H-indole-2-carboxamide;N-ethyl-N-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methyl]-5-phenylmethoxy-1H-indole-2-carboxamide
CID 160107337
[4-(2,2-dimethylpropyl)-2,2-di(propan-2-yl)pyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;[2,2-di(propan-2-yl)-4-(trifluoromethoxy)pyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;[4-ethoxy-2,2-di(propan-2-yl)pyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;[4-ethyl-2,2-di(propan-2-yl)pyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;methane;[4-methoxy-2,2-di(propan-2-yl)pyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;(4-methoxy-1H-indol-2-yl)-[2,2,4-tri(propan-2-yl)pyrrolidin-1-yl]methanone
CID 162117395
(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 162695360
N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695474
1-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 162695484
2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695495
N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695716
(3S,6S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695828
(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695835
(3S,6S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695849
2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695931

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 163934959) is (3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)C(=O)NC(C)C)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)C(=O)NCc3ccccc3)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)C(N)=O)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCCC3=O)CC4(F)F)cc12.
What is the InChIKey of (3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is RLXKTQQWSCEOHY-CBTGMYRXSA-N. The full InChI is InChI=1S/C33H35F2N5O6.C32H35F3N4O6.C29H35F2N5O6.C26H29F2N5O6.C26H29F2N3O5/c1-46-26-11-5-10-22-21(26)14-24(38-22)31(45)40-18-32(17-33(32,34)35)15-25(40)29(43)39-23(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19;1-44-28-11-5-10-23-22(28)15-25(37-23)31(43)39-16-21(32(33,34)35)14-26(39)30(42)38-24(13-20-9-6-12-36-29(20)41)27(40)18-45-17-19-7-3-2-4-8-19;1-15(2)33-26(40)23(37)19(10-16-6-5-9-32-24(16)38)35-25(39)21-12-28(13-29(28,30)31)14-36(21)27(41)20-11-17-18(34-20)7-4-8-22(17)42-3;1-39-19-6-2-5-15-14(19)9-17(31-15)24(38)33-12-25(11-26(25,27)28)10-18(33)23(37)32-16(20(34)21(29)35)8-13-4-3-7-30-22(13)36;1-36-22-8-4-6-18-17(22)10-19(30-18)24(35)31-14-25(13-26(25,27)28)11-20(31)23(34)29-16(12-32)9-15-5-2-3-7-21(15)33/h2-5,7-8,10-11,14,20,23,25,38H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43);2-5,7-8,10-11,15,20-21,24,26,37H,6,9,12-14,16-18H2,1H3,(H,36,41)(H,38,42);4,7-8,11,15-16,19,21,34H,5-6,9-10,12-14H2,1-3H3,(H,32,38)(H,33,40)(H,35,39);2,5-6,9,13,16,18,31H,3-4,7-8,10-12H2,1H3,(H2,29,35)(H,30,36)(H,32,37);4,6,8,10,12,15-16,20,30H,2-3,5,7,9,11,13-14H2,1H3,(H,29,34)/t20-,23-,25-,32-;20-,21+,24-,26-;16-,19-,21-,28-;13-,16-,18-,25-;15-,16-,20-,25-/m00000/s1.
What are the key properties of (3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
(3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 2899.01 g/mol, XLogP of 12.49, 45 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-N-[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163934959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).