(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

C161H176F4N24O27 — CID 163755356

IUPAC(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESC=C[C@@H]1C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1.CC(C)[C@@H]1C[C@@H](C(=O)NC(C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(=O)COCc3ccccc3)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)NCc3ccccn3)CC4(F)F)cc12.O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C2CC2)CN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C34H37F2N3O6.C32H34F2N6O6.C32H35N5O5.C32H37N5O5.C31H33N5O5/c1-44-30-13-7-11-24-23(30)15-26(37-24)32(43)39-20-33(19-34(33,35)36)16-27(39)31(42)38-25(14-22-10-5-6-12-28(22)40)29(41)18-45-17-21-8-3-2-4-9-21;1-46-25-9-4-8-21-20(25)13-23(38-21)30(45)40-17-31(16-32(31,33)34)14-24(40)28(43)39-22(12-18-6-5-11-36-27(18)42)26(41)29(44)37-15-19-7-2-3-10-35-19;38-28(31(41)34-17-19-6-2-1-3-7-19)25(15-22-12-13-33-29(22)39)36-30(40)27-16-23(20-10-11-20)18-37(27)32(42)26-14-21-8-4-5-9-24(21)35-26;1-19(2)23-16-27(37(18-23)32(42)26-14-21-10-6-7-11-24(21)35-26)30(40)36-25(15-22-12-13-33-29(22)39)28(38)31(41)34-17-20-8-4-3-5-9-20;1-2-19-14-26(36(18-19)31(41)25-15-21-10-6-7-11-23(21)34-25)29(39)35-24(16-22-12-13-32-28(22)38)27(37)30(40)33-17-20-8-4-3-5-9-20/h2-4,7-9,11,13,15,22,25,27,37H,5-6,10,12,14,16-20H2,1H3,(H,38,42);2-4,7-10,13,18,22,24,38H,5-6,11-12,14-17H2,1H3,(H,36,42)(H,37,44)(H,39,43);1-9,14,20,22-23,25,27,35H,10-13,15-18H2,(H,33,39)(H,34,41)(H,36,40);3-11,14,19,22-23,25,27,35H,12-13,15-18H2,1-2H3,(H,33,39)(H,34,41)(H,36,40);2-11,15,19,22,24,26,34H,1,12-14,16-18H2,(H,32,38)(H,33,40)(H,35,39)/t22-,25-,27-,33-;18-,22-,24-,31-;2*22-,23+,25?,27-;19-,22+,24+,26+/m00001/s1
InChIKeyLTPBLLXZOPBGIE-QQHHYJIXSA-N
MW2955.31 g/mol
LogP13.87
Rot. Bonds51

About (2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 163755356) has the molecular formula C161H176F4N24O27 and a molecular weight of 2955.31 g/mol. Its IUPAC name is (2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID163755356
Molecular FormulaC161H176F4N24O27
Molecular Weight2955.31 g/mol
Exact Mass2953.31
IUPAC Name(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESC=C[C@@H]1C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1.CC(C)[C@@H]1C[C@@H](C(=O)NC(C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(=O)COCc3ccccc3)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)NCc3ccccn3)CC4(F)F)cc12.O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C2CC2)CN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C34H37F2N3O6.C32H34F2N6O6.C32H35N5O5.C32H37N5O5.C31H33N5O5/c1-44-30-13-7-11-24-23(30)15-26(37-24)32(43)39-20-33(19-34(33,35)36)16-27(39)31(42)38-25(14-22-10-5-6-12-28(22)40)29(41)18-45-17-21-8-3-2-4-9-21;1-46-25-9-4-8-21-20(25)13-23(38-21)30(45)40-17-31(16-32(31,33)34)14-24(40)28(43)39-22(12-18-6-5-11-36-27(18)42)26(41)29(44)37-15-19-7-2-3-10-35-19;38-28(31(41)34-17-19-6-2-1-3-7-19)25(15-22-12-13-33-29(22)39)36-30(40)27-16-23(20-10-11-20)18-37(27)32(42)26-14-21-8-4-5-9-24(21)35-26;1-19(2)23-16-27(37(18-23)32(42)26-14-21-10-6-7-11-24(21)35-26)30(40)36-25(15-22-12-13-33-29(22)39)28(38)31(41)34-17-20-8-4-3-5-9-20;1-2-19-14-26(36(18-19)31(41)25-15-21-10-6-7-11-23(21)34-25)29(39)35-24(16-22-12-13-32-28(22)38)27(37)30(40)33-17-20-8-4-3-5-9-20/h2-4,7-9,11,13,15,22,25,27,37H,5-6,10,12,14,16-20H2,1H3,(H,38,42);2-4,7-10,13,18,22,24,38H,5-6,11-12,14-17H2,1H3,(H,36,42)(H,37,44)(H,39,43);1-9,14,20,22-23,25,27,35H,10-13,15-18H2,(H,33,39)(H,34,41)(H,36,40);3-11,14,19,22-23,25,27,35H,12-13,15-18H2,1-2H3,(H,33,39)(H,34,41)(H,36,40);2-11,15,19,22,24,26,34H,1,12-14,16-18H2,(H,32,38)(H,33,40)(H,35,39)/t22-,25-,27-,33-;18-,22-,24-,31-;2*22-,23+,25?,27-;19-,22+,24+,26+/m00001/s1
InChIKeyLTPBLLXZOPBGIE-QQHHYJIXSA-N
XLogP13.87
TPSA701.80 Ų
H-Bond Donors18
H-Bond Acceptors28
Rotatable Bonds51
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002955.31
LogP ≤ 513.87
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

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Related Compounds

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 164616072
WO2021205290, Example 62
CID 156882201
WO2021205290, Example 68
CID 156882219
WO2021205290, Example 59
CID 156882229
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
[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
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
N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695815
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 163755356) is (2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is C=C[C@@H]1C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1.CC(C)[C@@H]1C[C@@H](C(=O)NC(C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(=O)COCc3ccccc3)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)NCc3ccccn3)CC4(F)F)cc12.O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C2CC2)CN1C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of (2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is LTPBLLXZOPBGIE-QQHHYJIXSA-N. The full InChI is InChI=1S/C34H37F2N3O6.C32H34F2N6O6.C32H35N5O5.C32H37N5O5.C31H33N5O5/c1-44-30-13-7-11-24-23(30)15-26(37-24)32(43)39-20-33(19-34(33,35)36)16-27(39)31(42)38-25(14-22-10-5-6-12-28(22)40)29(41)18-45-17-21-8-3-2-4-9-21;1-46-25-9-4-8-21-20(25)13-23(38-21)30(45)40-17-31(16-32(31,33)34)14-24(40)28(43)39-22(12-18-6-5-11-36-27(18)42)26(41)29(44)37-15-19-7-2-3-10-35-19;38-28(31(41)34-17-19-6-2-1-3-7-19)25(15-22-12-13-33-29(22)39)36-30(40)27-16-23(20-10-11-20)18-37(27)32(42)26-14-21-8-4-5-9-24(21)35-26;1-19(2)23-16-27(37(18-23)32(42)26-14-21-10-6-7-11-24(21)35-26)30(40)36-25(15-22-12-13-33-29(22)39)28(38)31(41)34-17-20-8-4-3-5-9-20;1-2-19-14-26(36(18-19)31(41)25-15-21-10-6-7-11-23(21)34-25)29(39)35-24(16-22-12-13-32-28(22)38)27(37)30(40)33-17-20-8-4-3-5-9-20/h2-4,7-9,11,13,15,22,25,27,37H,5-6,10,12,14,16-20H2,1H3,(H,38,42);2-4,7-10,13,18,22,24,38H,5-6,11-12,14-17H2,1H3,(H,36,42)(H,37,44)(H,39,43);1-9,14,20,22-23,25,27,35H,10-13,15-18H2,(H,33,39)(H,34,41)(H,36,40);3-11,14,19,22-23,25,27,35H,12-13,15-18H2,1-2H3,(H,33,39)(H,34,41)(H,36,40);2-11,15,19,22,24,26,34H,1,12-14,16-18H2,(H,32,38)(H,33,40)(H,35,39)/t22-,25-,27-,33-;18-,22-,24-,31-;2*22-,23+,25?,27-;19-,22+,24+,26+/m00001/s1.
What are the key properties of (2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 2955.31 g/mol, XLogP of 13.87, 51 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-propan-2-ylpyrrolidine-2-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 163755356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).