(3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C189H209F3N30O33 — CID 163841593

IUPAC(3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)O[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.CC1(C)C[C@@H](C(=O)NC(C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1.CO[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@@H]4CCC[C@@H]4[C@H]3C(=O)NC(C[C@@H]3CCNC3=O)C(=O)C(=O)NCc3ccccc3)cc12.O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CCN1C(=O)c1cc3ccccc3[nH]1)CC2.O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C33H37N5O6.C33H39N5O6.C32H35N5O5.C31H35N5O5.C30H30F3N5O5.C30H33N5O6/c1-44-27-12-6-11-24-23(27)16-26(36-24)33(43)38-18-21-9-5-10-22(21)28(38)31(41)37-25(15-20-13-14-34-30(20)40)29(39)32(42)35-17-19-7-3-2-4-8-19;1-33(2,3)44-23-17-27(38(19-23)32(43)26-15-21-11-7-8-12-24(21)36-26)30(41)37-25(16-22-13-14-34-29(22)40)28(39)31(42)35-18-20-9-5-4-6-10-20;38-27(30(41)34-19-20-6-2-1-3-7-20)24(17-22-10-14-33-28(22)39)36-29(40)26-18-32(11-12-32)13-15-37(26)31(42)25-16-21-8-4-5-9-23(21)35-25;1-31(2)16-25(36(18-31)30(41)24-14-20-10-6-7-11-22(20)34-24)28(39)35-23(15-21-12-13-32-27(21)38)26(37)29(40)33-17-19-8-4-3-5-9-19;31-30(32,33)20-14-24(38(16-20)29(43)23-12-18-8-4-5-9-21(18)36-23)27(41)37-22(13-19-10-11-34-26(19)40)25(39)28(42)35-15-17-6-2-1-3-7-17;1-41-21-15-25(35(17-21)30(40)24-13-19-9-5-6-10-22(19)33-24)28(38)34-23(14-20-11-12-31-27(20)37)26(36)29(39)32-16-18-7-3-2-4-8-18/h2-4,6-8,11-12,16,20-22,25,28,36H,5,9-10,13-15,17-18H2,1H3,(H,34,40)(H,35,42)(H,37,41);4-12,15,22-23,25,27,36H,13-14,16-19H2,1-3H3,(H,34,40)(H,35,42)(H,37,41);1-9,16,22,24,26,35H,10-15,17-19H2,(H,33,39)(H,34,41)(H,36,40);3-11,14,21,23,25,34H,12-13,15-18H2,1-2H3,(H,32,38)(H,33,40)(H,35,39);1-9,12,19-20,22,24,36H,10-11,13-16H2,(H,34,40)(H,35,42)(H,37,41);2-10,13,20-21,23,25,33H,11-12,14-17H2,1H3,(H,31,37)(H,32,39)(H,34,38)/t20-,21-,22-,25?,28-;22-,23+,25?,27-;22-,24?,26-;21-,23?,25-;19-,20+,22?,24-;20-,21+,23?,25-/m000000/s1
InChIKeyOMLUXRSVWOARAQ-XSMIOENJSA-N
MW3485.92 g/mol
LogP13.28
Rot. Bonds57

About (3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 163841593) has the molecular formula C189H209F3N30O33 and a molecular weight of 3485.92 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID163841593
Molecular FormulaC189H209F3N30O33
Molecular Weight3485.92 g/mol
Exact Mass3483.56
IUPAC Name(3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)O[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.CC1(C)C[C@@H](C(=O)NC(C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1.CO[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@@H]4CCC[C@@H]4[C@H]3C(=O)NC(C[C@@H]3CCNC3=O)C(=O)C(=O)NCc3ccccc3)cc12.O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CCN1C(=O)c1cc3ccccc3[nH]1)CC2.O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C33H37N5O6.C33H39N5O6.C32H35N5O5.C31H35N5O5.C30H30F3N5O5.C30H33N5O6/c1-44-27-12-6-11-24-23(27)16-26(36-24)33(43)38-18-21-9-5-10-22(21)28(38)31(41)37-25(15-20-13-14-34-30(20)40)29(39)32(42)35-17-19-7-3-2-4-8-19;1-33(2,3)44-23-17-27(38(19-23)32(43)26-15-21-11-7-8-12-24(21)36-26)30(41)37-25(16-22-13-14-34-29(22)40)28(39)31(42)35-18-20-9-5-4-6-10-20;38-27(30(41)34-19-20-6-2-1-3-7-20)24(17-22-10-14-33-28(22)39)36-29(40)26-18-32(11-12-32)13-15-37(26)31(42)25-16-21-8-4-5-9-23(21)35-25;1-31(2)16-25(36(18-31)30(41)24-14-20-10-6-7-11-22(20)34-24)28(39)35-23(15-21-12-13-32-27(21)38)26(37)29(40)33-17-19-8-4-3-5-9-19;31-30(32,33)20-14-24(38(16-20)29(43)23-12-18-8-4-5-9-21(18)36-23)27(41)37-22(13-19-10-11-34-26(19)40)25(39)28(42)35-15-17-6-2-1-3-7-17;1-41-21-15-25(35(17-21)30(40)24-13-19-9-5-6-10-22(19)33-24)28(38)34-23(14-20-11-12-31-27(20)37)26(36)29(39)32-16-18-7-3-2-4-8-18/h2-4,6-8,11-12,16,20-22,25,28,36H,5,9-10,13-15,17-18H2,1H3,(H,34,40)(H,35,42)(H,37,41);4-12,15,22-23,25,27,36H,13-14,16-19H2,1-3H3,(H,34,40)(H,35,42)(H,37,41);1-9,16,22,24,26,35H,10-15,17-19H2,(H,33,39)(H,34,41)(H,36,40);3-11,14,21,23,25,34H,12-13,15-18H2,1-2H3,(H,32,38)(H,33,40)(H,35,39);1-9,12,19-20,22,24,36H,10-11,13-16H2,(H,34,40)(H,35,42)(H,37,41);2-10,13,20-21,23,25,33H,11-12,14-17H2,1H3,(H,31,37)(H,32,39)(H,34,38)/t20-,21-,22-,25?,28-;22-,23+,25?,27-;22-,24?,26-;21-,23?,25-;19-,20+,22?,24-;20-,21+,23?,25-/m000000/s1
InChIKeyOMLUXRSVWOARAQ-XSMIOENJSA-N
XLogP13.28
TPSA870.51 Ų
H-Bond Donors24
H-Bond Acceptors33
Rotatable Bonds57
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003485.92
LogP ≤ 513.28
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1033

Analyze (3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 163841593) is (3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide is CC(C)(C)O[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.CC1(C)C[C@@H](C(=O)NC(C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1.CO[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@@H]4CCC[C@@H]4[C@H]3C(=O)NC(C[C@@H]3CCNC3=O)C(=O)C(=O)NCc3ccccc3)cc12.O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CCN1C(=O)c1cc3ccccc3[nH]1)CC2.O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of (3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is OMLUXRSVWOARAQ-XSMIOENJSA-N. The full InChI is InChI=1S/C33H37N5O6.C33H39N5O6.C32H35N5O5.C31H35N5O5.C30H30F3N5O5.C30H33N5O6/c1-44-27-12-6-11-24-23(27)16-26(36-24)33(43)38-18-21-9-5-10-22(21)28(38)31(41)37-25(15-20-13-14-34-30(20)40)29(39)32(42)35-17-19-7-3-2-4-8-19;1-33(2,3)44-23-17-27(38(19-23)32(43)26-15-21-11-7-8-12-24(21)36-26)30(41)37-25(16-22-13-14-34-29(22)40)28(39)31(42)35-18-20-9-5-4-6-10-20;38-27(30(41)34-19-20-6-2-1-3-7-20)24(17-22-10-14-33-28(22)39)36-29(40)26-18-32(11-12-32)13-15-37(26)31(42)25-16-21-8-4-5-9-23(21)35-25;1-31(2)16-25(36(18-31)30(41)24-14-20-10-6-7-11-22(20)34-24)28(39)35-23(15-21-12-13-32-27(21)38)26(37)29(40)33-17-19-8-4-3-5-9-19;31-30(32,33)20-14-24(38(16-20)29(43)23-12-18-8-4-5-9-21(18)36-23)27(41)37-22(13-19-10-11-34-26(19)40)25(39)28(42)35-15-17-6-2-1-3-7-17;1-41-21-15-25(35(17-21)30(40)24-13-19-9-5-6-10-22(19)33-24)28(38)34-23(14-20-11-12-31-27(20)37)26(36)29(39)32-16-18-7-3-2-4-8-18/h2-4,6-8,11-12,16,20-22,25,28,36H,5,9-10,13-15,17-18H2,1H3,(H,34,40)(H,35,42)(H,37,41);4-12,15,22-23,25,27,36H,13-14,16-19H2,1-3H3,(H,34,40)(H,35,42)(H,37,41);1-9,16,22,24,26,35H,10-15,17-19H2,(H,33,39)(H,34,41)(H,36,40);3-11,14,21,23,25,34H,12-13,15-18H2,1-2H3,(H,32,38)(H,33,40)(H,35,39);1-9,12,19-20,22,24,36H,10-11,13-16H2,(H,34,40)(H,35,42)(H,37,41);2-10,13,20-21,23,25,33H,11-12,14-17H2,1H3,(H,31,37)(H,32,39)(H,34,38)/t20-,21-,22-,25?,28-;22-,23+,25?,27-;22-,24?,26-;21-,23?,25-;19-,20+,22?,24-;20-,21+,23?,25-/m000000/s1.
What are the key properties of (3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
(3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 3485.92 g/mol, XLogP of 13.28, 57 rotatable bonds, 24 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(7S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163841593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).