benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one

C191H216N44O18 — CID 157497308

IUPACbenzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCN(c4ncc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)CC3=O)cc2)[nH]1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1cnc(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)C(=O)C2)[nH]1)c1ccccc1.C[C@@H](C(=O)N1CCC[C@H]1c1cnc(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)C(=O)C2)[nH]1)c1ccccc1.C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cnc(N3CCN(c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)CC3)nc2)[nH]1)c1ccccc1.O=C1CN(c2ncc([C@@H]3CCCN3)[nH]2)CCN1c1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1
InChIInChI=1S/C44H48N10O7.C44H48N10O2.C42H46N8O3.C37H44N8O5.C24H30N8O/c1-60-43(58)49-37(29-11-5-3-6-12-29)40(56)53-21-9-15-34(53)33-26-46-42(48-33)51-23-24-52(36(55)27-51)31-19-17-28(18-20-31)32-25-45-39(47-32)35-16-10-22-54(35)41(57)38(50-44(59)61-2)30-13-7-4-8-14-30;1-29(31-11-5-3-6-12-31)42(55)53-19-9-15-38(53)40-45-28-37(50-40)33-26-46-44(47-27-33)52-23-21-51(22-24-52)34-17-18-35-36(25-34)49-41(48-35)39-16-10-20-54(39)43(56)30(2)32-13-7-4-8-14-32;1-28(30-11-5-3-6-12-30)40(52)49-21-9-15-36(49)35-26-44-42(46-35)47-23-24-48(38(51)27-47)33-19-17-32(18-20-33)34-25-43-39(45-34)37-16-10-22-50(37)41(53)29(2)31-13-7-4-8-14-31;1-37(2,3)50-36(48)45-18-8-12-31(45)33-38-21-28(40-33)26-13-15-27(16-14-26)43-20-19-42(23-32(43)46)34-39-22-29(41-34)30-11-7-17-44(30)35(47)49-24-25-9-5-4-6-10-25;33-22-15-31(24-28-14-21(30-24)18-3-1-9-25-18)11-12-32(22)17-7-5-16(6-8-17)20-13-27-23(29-20)19-4-2-10-26-19/h3-8,11-14,17-20,25-26,34-35,37-38H,9-10,15-16,21-24,27H2,1-2H3,(H,45,47)(H,46,48)(H,49,58)(H,50,59);3-8,11-14,17-18,25-30,38-39H,9-10,15-16,19-24H2,1-2H3,(H,45,50)(H,48,49);3-8,11-14,17-20,25-26,28-29,36-37H,9-10,15-16,21-24,27H2,1-2H3,(H,43,45)(H,44,46);4-6,9-10,13-16,21-22,30-31H,7-8,11-12,17-20,23-24H2,1-3H3,(H,38,40)(H,39,41);5-8,13-14,18-19,25-26H,1-4,9-12,15H2,(H,27,29)(H,28,30)/t34-,35-,37+,38+;29-,30-,38+,39+;28-,29-,36+,37+;30-,31-;18-,19-/m01100/s1
InChIKeyBXZHUUJBTFEQLU-QPHGQJCNSA-N
MW3416.12 g/mol
LogP27.47
Rot. Bonds41

About benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one

benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one (PubChem CID 157497308) has the molecular formula C191H216N44O18 and a molecular weight of 3416.12 g/mol. Its IUPAC name is benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one.

Molecular Properties

Compound Namebenzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one
PubChem CID157497308
Molecular FormulaC191H216N44O18
Molecular Weight3416.12 g/mol
Exact Mass3413.73
IUPAC Namebenzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCN(c4ncc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)CC3=O)cc2)[nH]1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1cnc(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)C(=O)C2)[nH]1)c1ccccc1.C[C@@H](C(=O)N1CCC[C@H]1c1cnc(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)C(=O)C2)[nH]1)c1ccccc1.C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cnc(N3CCN(c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)CC3)nc2)[nH]1)c1ccccc1.O=C1CN(c2ncc([C@@H]3CCCN3)[nH]2)CCN1c1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1
InChIInChI=1S/C44H48N10O7.C44H48N10O2.C42H46N8O3.C37H44N8O5.C24H30N8O/c1-60-43(58)49-37(29-11-5-3-6-12-29)40(56)53-21-9-15-34(53)33-26-46-42(48-33)51-23-24-52(36(55)27-51)31-19-17-28(18-20-31)32-25-45-39(47-32)35-16-10-22-54(35)41(57)38(50-44(59)61-2)30-13-7-4-8-14-30;1-29(31-11-5-3-6-12-31)42(55)53-19-9-15-38(53)40-45-28-37(50-40)33-26-46-44(47-27-33)52-23-21-51(22-24-52)34-17-18-35-36(25-34)49-41(48-35)39-16-10-20-54(39)43(56)30(2)32-13-7-4-8-14-32;1-28(30-11-5-3-6-12-30)40(52)49-21-9-15-36(49)35-26-44-42(46-35)47-23-24-48(38(51)27-47)33-19-17-32(18-20-33)34-25-43-39(45-34)37-16-10-22-50(37)41(53)29(2)31-13-7-4-8-14-31;1-37(2,3)50-36(48)45-18-8-12-31(45)33-38-21-28(40-33)26-13-15-27(16-14-26)43-20-19-42(23-32(43)46)34-39-22-29(41-34)30-11-7-17-44(30)35(47)49-24-25-9-5-4-6-10-25;33-22-15-31(24-28-14-21(30-24)18-3-1-9-25-18)11-12-32(22)17-7-5-16(6-8-17)20-13-27-23(29-20)19-4-2-10-26-19/h3-8,11-14,17-20,25-26,34-35,37-38H,9-10,15-16,21-24,27H2,1-2H3,(H,45,47)(H,46,48)(H,49,58)(H,50,59);3-8,11-14,17-18,25-30,38-39H,9-10,15-16,19-24H2,1-2H3,(H,45,50)(H,48,49);3-8,11-14,17-20,25-26,28-29,36-37H,9-10,15-16,21-24,27H2,1-2H3,(H,43,45)(H,44,46);4-6,9-10,13-16,21-22,30-31H,7-8,11-12,17-20,23-24H2,1-3H3,(H,38,40)(H,39,41);5-8,13-14,18-19,25-26H,1-4,9-12,15H2,(H,27,29)(H,28,30)/t34-,35-,37+,38+;29-,30-,38+,39+;28-,29-,36+,37+;30-,31-;18-,19-/m01100/s1
InChIKeyBXZHUUJBTFEQLU-QPHGQJCNSA-N
XLogP27.47
TPSA694.92 Ų
H-Bond Donors14
H-Bond Acceptors38
Rotatable Bonds41
Heavy Atoms253
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003416.12
LogP ≤ 527.47
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1038

Analyze benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[3-(1H-indol-3-yl)-2-[[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzimidazol-5-yl]amino]propanoyl]carbamate
CID 44317112
CID 159025340
CID 159025340
N-[4-[6-[(4-acetylcyclohexanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide;tert-butyl 4-[[4-[6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate;N-[4-[6-(cyclohexylcarbamoylamino)-1H-benzimidazol-2-yl]phenyl]cyclohexanecarboxamide;N-[4-[6-(piperidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]piperidine-4-carboxamide;N-[4-[6-(pyridine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]pyridine-4-carboxamide;N-[4-[6-(pyrrolidine-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide
CID 160450121
methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 68786260
(S)-benzyl 2-(5-(4'-(2-((S)-1-((R)-2-(methoxycarbonylamino)-3-methylbutanoyl)pyrrolidin-2-yl)-1H-benzo[d]imidazol-6-yl)biphenyl-4-yl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 86708717
methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 89043894
benzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 89945744
methyl N-[1-[2-[6-[5-[2-[1-[2-[[6-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-benzimidazol-5-yl]methoxycarbonylamino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91013429
[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91285467
benzyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 117906966
methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 123244114
benzyl (2R)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123512360

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one?
The IUPAC name of benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one (CID 157497308) is benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one.
What is the SMILES notation for benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one?
The canonical SMILES for benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCN(c4ncc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)CC3=O)cc2)[nH]1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1cnc(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)C(=O)C2)[nH]1)c1ccccc1.C[C@@H](C(=O)N1CCC[C@H]1c1cnc(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)C(=O)C2)[nH]1)c1ccccc1.C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cnc(N3CCN(c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)CC3)nc2)[nH]1)c1ccccc1.O=C1CN(c2ncc([C@@H]3CCCN3)[nH]2)CCN1c1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1.
What is the InChIKey of benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one?
The InChIKey is BXZHUUJBTFEQLU-QPHGQJCNSA-N. The full InChI is InChI=1S/C44H48N10O7.C44H48N10O2.C42H46N8O3.C37H44N8O5.C24H30N8O/c1-60-43(58)49-37(29-11-5-3-6-12-29)40(56)53-21-9-15-34(53)33-26-46-42(48-33)51-23-24-52(36(55)27-51)31-19-17-28(18-20-31)32-25-45-39(47-32)35-16-10-22-54(35)41(57)38(50-44(59)61-2)30-13-7-4-8-14-30;1-29(31-11-5-3-6-12-31)42(55)53-19-9-15-38(53)40-45-28-37(50-40)33-26-46-44(47-27-33)52-23-21-51(22-24-52)34-17-18-35-36(25-34)49-41(48-35)39-16-10-20-54(39)43(56)30(2)32-13-7-4-8-14-32;1-28(30-11-5-3-6-12-30)40(52)49-21-9-15-36(49)35-26-44-42(46-35)47-23-24-48(38(51)27-47)33-19-17-32(18-20-33)34-25-43-39(45-34)37-16-10-22-50(37)41(53)29(2)31-13-7-4-8-14-31;1-37(2,3)50-36(48)45-18-8-12-31(45)33-38-21-28(40-33)26-13-15-27(16-14-26)43-20-19-42(23-32(43)46)34-39-22-29(41-34)30-11-7-17-44(30)35(47)49-24-25-9-5-4-6-10-25;33-22-15-31(24-28-14-21(30-24)18-3-1-9-25-18)11-12-32(22)17-7-5-16(6-8-17)20-13-27-23(29-20)19-4-2-10-26-19/h3-8,11-14,17-20,25-26,34-35,37-38H,9-10,15-16,21-24,27H2,1-2H3,(H,45,47)(H,46,48)(H,49,58)(H,50,59);3-8,11-14,17-18,25-30,38-39H,9-10,15-16,19-24H2,1-2H3,(H,45,50)(H,48,49);3-8,11-14,17-20,25-26,28-29,36-37H,9-10,15-16,21-24,27H2,1-2H3,(H,43,45)(H,44,46);4-6,9-10,13-16,21-22,30-31H,7-8,11-12,17-20,23-24H2,1-3H3,(H,38,40)(H,39,41);5-8,13-14,18-19,25-26H,1-4,9-12,15H2,(H,27,29)(H,28,30)/t34-,35-,37+,38+;29-,30-,38+,39+;28-,29-,36+,37+;30-,31-;18-,19-/m01100/s1.
What are the key properties of benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one?
benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one has a molecular weight of 3416.12 g/mol, XLogP of 27.47, 41 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-2-oxopiperazin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one;4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one is sourced from PubChem (CID 157497308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).