(3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C167H193F9N30O32 — CID 163521805

IUPAC(3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC(C)C)cc12.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)C(=O)NC(C)C)cc12.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)C(=O)NCc3ccccc3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCNC3=O)cc12.O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C32H34F3N5O6.C30H33N5O5.C29H37N5O6.C28H34F3N5O6.C24H27F3N4O5.C24H28N6O4/c1-46-26-11-5-10-22-21(26)15-24(38-22)31(45)40-17-20(32(33,34)35)14-25(40)29(43)39-23(13-19-9-6-12-36-28(19)42)27(41)30(44)37-16-18-7-3-2-4-8-18;36-26(29(39)32-18-19-8-2-1-3-9-19)23(17-21-11-6-14-31-27(21)37)34-28(38)25-13-7-15-35(25)30(40)24-16-20-10-4-5-12-22(20)33-24;1-15(2)31-28(38)25(35)21(12-16-10-11-30-26(16)36)33-27(37)24-18-7-4-6-17(18)14-34(24)29(39)22-13-19-20(32-22)8-5-9-23(19)40-3;1-14(2)33-26(40)23(37)19(10-15-6-5-9-32-24(15)38)35-25(39)21-11-16(28(29,30)31)13-36(21)27(41)20-12-17-18(34-20)7-4-8-22(17)42-3;1-36-20-6-2-5-17-16(20)10-18(30-17)23(35)31-11-14(24(25,26)27)9-19(31)22(34)29-15(12-32)8-13-4-3-7-28-21(13)33;1-14(2)27-23(33)21(31)18(11-16-12-25-13-26-16)29-22(32)20-8-5-9-30(20)24(34)19-10-15-6-3-4-7-17(15)28-19/h2-5,7-8,10-11,15,19-20,23,25,38H,6,9,12-14,16-17H2,1H3,(H,36,42)(H,37,44)(H,39,43);1-5,8-10,12,16,21,23,25,33H,6-7,11,13-15,17-18H2,(H,31,37)(H,32,39)(H,34,38);5,8-9,13,15-18,21,24,32H,4,6-7,10-12,14H2,1-3H3,(H,30,36)(H,31,38)(H,33,37);4,7-8,12,14-16,19,21,34H,5-6,9-11,13H2,1-3H3,(H,32,38)(H,33,40)(H,35,39);2,5-6,10,12-15,19,30H,3-4,7-9,11H2,1H3,(H,28,33)(H,29,34);3-4,6-7,10,12-14,18,20,28H,5,8-9,11H2,1-2H3,(H,25,26)(H,27,33)(H,29,32)/t19-,20+,23-,25-;21-,23-,25-;16-,17-,18-,21-,24-;15-,16+,19-,21-;13-,14+,15-,19-;18-,20-/m000000/s1
InChIKeyDLMAUEJKDUXENA-HPPLZCSCSA-N
MW3303.54 g/mol
LogP11.99
Rot. Bonds52

About (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 163521805) has the molecular formula C167H193F9N30O32 and a molecular weight of 3303.54 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID163521805
Molecular FormulaC167H193F9N30O32
Molecular Weight3303.54 g/mol
Exact Mass3301.43
IUPAC Name(3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC(C)C)cc12.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)C(=O)NC(C)C)cc12.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)C(=O)NCc3ccccc3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCNC3=O)cc12.O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C32H34F3N5O6.C30H33N5O5.C29H37N5O6.C28H34F3N5O6.C24H27F3N4O5.C24H28N6O4/c1-46-26-11-5-10-22-21(26)15-24(38-22)31(45)40-17-20(32(33,34)35)14-25(40)29(43)39-23(13-19-9-6-12-36-28(19)42)27(41)30(44)37-16-18-7-3-2-4-8-18;36-26(29(39)32-18-19-8-2-1-3-9-19)23(17-21-11-6-14-31-27(21)37)34-28(38)25-13-7-15-35(25)30(40)24-16-20-10-4-5-12-22(20)33-24;1-15(2)31-28(38)25(35)21(12-16-10-11-30-26(16)36)33-27(37)24-18-7-4-6-17(18)14-34(24)29(39)22-13-19-20(32-22)8-5-9-23(19)40-3;1-14(2)33-26(40)23(37)19(10-15-6-5-9-32-24(15)38)35-25(39)21-11-16(28(29,30)31)13-36(21)27(41)20-12-17-18(34-20)7-4-8-22(17)42-3;1-36-20-6-2-5-17-16(20)10-18(30-17)23(35)31-11-14(24(25,26)27)9-19(31)22(34)29-15(12-32)8-13-4-3-7-28-21(13)33;1-14(2)27-23(33)21(31)18(11-16-12-25-13-26-16)29-22(32)20-8-5-9-30(20)24(34)19-10-15-6-3-4-7-17(15)28-19/h2-5,7-8,10-11,15,19-20,23,25,38H,6,9,12-14,16-17H2,1H3,(H,36,42)(H,37,44)(H,39,43);1-5,8-10,12,16,21,23,25,33H,6-7,11,13-15,17-18H2,(H,31,37)(H,32,39)(H,34,38);5,8-9,13,15-18,21,24,32H,4,6-7,10-12,14H2,1-3H3,(H,30,36)(H,31,38)(H,33,37);4,7-8,12,14-16,19,21,34H,5-6,9-11,13H2,1-3H3,(H,32,38)(H,33,40)(H,35,39);2,5-6,10,12-15,19,30H,3-4,7-9,11H2,1H3,(H,28,33)(H,29,34);3-4,6-7,10,12-14,18,20,28H,5,8-9,11H2,1-2H3,(H,25,26)(H,27,33)(H,29,32)/t19-,20+,23-,25-;21-,23-,25-;16-,17-,18-,21-,24-;15-,16+,19-,21-;13-,14+,15-,19-;18-,20-/m000000/s1
InChIKeyDLMAUEJKDUXENA-HPPLZCSCSA-N
XLogP11.99
TPSA850.22 Ų
H-Bond Donors23
H-Bond Acceptors33
Rotatable Bonds52
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003303.54
LogP ≤ 511.99
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1033

Analyze (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 163521805) is (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is CC(C)NC(=O)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC(C)C)cc12.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)C(=O)NC(C)C)cc12.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)C(=O)NCc3ccccc3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCNC3=O)cc12.O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is DLMAUEJKDUXENA-HPPLZCSCSA-N. The full InChI is InChI=1S/C32H34F3N5O6.C30H33N5O5.C29H37N5O6.C28H34F3N5O6.C24H27F3N4O5.C24H28N6O4/c1-46-26-11-5-10-22-21(26)15-24(38-22)31(45)40-17-20(32(33,34)35)14-25(40)29(43)39-23(13-19-9-6-12-36-28(19)42)27(41)30(44)37-16-18-7-3-2-4-8-18;36-26(29(39)32-18-19-8-2-1-3-9-19)23(17-21-11-6-14-31-27(21)37)34-28(38)25-13-7-15-35(25)30(40)24-16-20-10-4-5-12-22(20)33-24;1-15(2)31-28(38)25(35)21(12-16-10-11-30-26(16)36)33-27(37)24-18-7-4-6-17(18)14-34(24)29(39)22-13-19-20(32-22)8-5-9-23(19)40-3;1-14(2)33-26(40)23(37)19(10-15-6-5-9-32-24(15)38)35-25(39)21-11-16(28(29,30)31)13-36(21)27(41)20-12-17-18(34-20)7-4-8-22(17)42-3;1-36-20-6-2-5-17-16(20)10-18(30-17)23(35)31-11-14(24(25,26)27)9-19(31)22(34)29-15(12-32)8-13-4-3-7-28-21(13)33;1-14(2)27-23(33)21(31)18(11-16-12-25-13-26-16)29-22(32)20-8-5-9-30(20)24(34)19-10-15-6-3-4-7-17(15)28-19/h2-5,7-8,10-11,15,19-20,23,25,38H,6,9,12-14,16-17H2,1H3,(H,36,42)(H,37,44)(H,39,43);1-5,8-10,12,16,21,23,25,33H,6-7,11,13-15,17-18H2,(H,31,37)(H,32,39)(H,34,38);5,8-9,13,15-18,21,24,32H,4,6-7,10-12,14H2,1-3H3,(H,30,36)(H,31,38)(H,33,37);4,7-8,12,14-16,19,21,34H,5-6,9-11,13H2,1-3H3,(H,32,38)(H,33,40)(H,35,39);2,5-6,10,12-15,19,30H,3-4,7-9,11H2,1H3,(H,28,33)(H,29,34);3-4,6-7,10,12-14,18,20,28H,5,8-9,11H2,1-2H3,(H,25,26)(H,27,33)(H,29,32)/t19-,20+,23-,25-;21-,23-,25-;16-,17-,18-,21-,24-;15-,16+,19-,21-;13-,14+,15-,19-;18-,20-/m000000/s1.
What are the key properties of (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
(3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 3303.54 g/mol, XLogP of 11.99, 52 rotatable bonds, 23 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163521805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).