methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione

C200H240N34O12 — CID 161182635

IUPACmethane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione
SMILESC.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cn3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)nc3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(N2CC(=O)N(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)CC2=O)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(N4CCN(c5ccc6nc([C@@H]7CCCN7C(=O)[C@H](C)c7ccccc7)[nH]c6c5)CC4)cc3)cc2[nH]1
InChIInChI=1S/C45H50N8O2.2C39H48N6O2.C38H43N7O4.C38H47N7O2.CH4/c1-29(2)44(54)52-21-7-11-40(52)42-46-36-19-15-33(27-38(36)48-42)32-13-16-34(17-14-32)50-23-25-51(26-24-50)35-18-20-37-39(28-35)49-43(47-37)41-12-8-22-53(41)45(55)30(3)31-9-5-4-6-10-31;1-25(2)38(46)44-19-7-11-35(44)33-21-31(23-41-33)28-13-15-29(16-14-28)32-18-17-30(22-40-32)34-24-42-37(43-34)36-12-8-20-45(36)39(47)26(3)27-9-5-4-6-10-27;1-25(2)38(46)44-19-7-11-35(44)33-21-31(23-41-33)29-15-13-28(14-16-29)30-17-18-32(40-22-30)34-24-42-37(43-34)36-12-8-20-45(36)39(47)26(3)27-9-5-4-6-10-27;1-24(2)37(48)42-17-7-11-32(42)30-19-29(20-39-30)45-23-34(46)44(22-35(45)47)28-15-13-27(14-16-28)31-21-40-36(41-31)33-12-8-18-43(33)38(49)25(3)26-9-5-4-6-10-26;1-26(2)37(46)44-17-7-11-34(44)32-23-31(24-39-32)43-21-19-42(20-22-43)30-15-13-29(14-16-30)33-25-40-36(41-33)35-12-8-18-45(35)38(47)27(3)28-9-5-4-6-10-28;/h4-6,9-10,13-20,27-30,40-41H,7-8,11-12,21-26H2,1-3H3,(H,46,48)(H,47,49);2*4-6,9-10,17-18,22-26,28-29,35-36H,7-8,11-16,19-21H2,1-3H3,(H,42,43);4-6,9-10,13-16,20-21,24-25,32-33H,7-8,11-12,17-19,22-23H2,1-3H3,(H,40,41);4-6,9-10,13-16,24-27,34-35H,7-8,11-12,17-23H2,1-3H3,(H,40,41);1H4/t30-,40+,41+;2*26-,28?,29?,35+,36+;25-,32+,33+;27-,34+,35+;/m11111./s1
InChIKeyUSRBHNPIUNMYEY-PNDXXJMLSA-N
MW3312.35 g/mol
LogP35.08
Rot. Bonds40

About methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione

methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione (PubChem CID 161182635) has the molecular formula C200H240N34O12 and a molecular weight of 3312.35 g/mol. Its IUPAC name is methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione.

Molecular Properties

Compound Namemethane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione
PubChem CID161182635
Molecular FormulaC200H240N34O12
Molecular Weight3312.35 g/mol
Exact Mass3309.92
IUPAC Namemethane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione
SMILESC.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cn3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)nc3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(N2CC(=O)N(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)CC2=O)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(N4CCN(c5ccc6nc([C@@H]7CCCN7C(=O)[C@H](C)c7ccccc7)[nH]c6c5)CC4)cc3)cc2[nH]1
InChIInChI=1S/C45H50N8O2.2C39H48N6O2.C38H43N7O4.C38H47N7O2.CH4/c1-29(2)44(54)52-21-7-11-40(52)42-46-36-19-15-33(27-38(36)48-42)32-13-16-34(17-14-32)50-23-25-51(26-24-50)35-18-20-37-39(28-35)49-43(47-37)41-12-8-22-53(41)45(55)30(3)31-9-5-4-6-10-31;1-25(2)38(46)44-19-7-11-35(44)33-21-31(23-41-33)28-13-15-29(16-14-28)32-18-17-30(22-40-32)34-24-42-37(43-34)36-12-8-20-45(36)39(47)26(3)27-9-5-4-6-10-27;1-25(2)38(46)44-19-7-11-35(44)33-21-31(23-41-33)29-15-13-28(14-16-29)30-17-18-32(40-22-30)34-24-42-37(43-34)36-12-8-20-45(36)39(47)26(3)27-9-5-4-6-10-27;1-24(2)37(48)42-17-7-11-32(42)30-19-29(20-39-30)45-23-34(46)44(22-35(45)47)28-15-13-27(14-16-28)31-21-40-36(41-31)33-12-8-18-43(33)38(49)25(3)26-9-5-4-6-10-26;1-26(2)37(46)44-17-7-11-34(44)32-23-31(24-39-32)43-21-19-42(20-22-43)30-15-13-29(14-16-30)33-25-40-36(41-33)35-12-8-18-45(35)38(47)27(3)28-9-5-4-6-10-28;/h4-6,9-10,13-20,27-30,40-41H,7-8,11-12,21-26H2,1-3H3,(H,46,48)(H,47,49);2*4-6,9-10,17-18,22-26,28-29,35-36H,7-8,11-16,19-21H2,1-3H3,(H,42,43);4-6,9-10,13-16,20-21,24-25,32-33H,7-8,11-12,17-19,22-23H2,1-3H3,(H,40,41);4-6,9-10,13-16,24-27,34-35H,7-8,11-12,17-23H2,1-3H3,(H,40,41);1H4/t30-,40+,41+;2*26-,28?,29?,35+,36+;25-,32+,33+;27-,34+,35+;/m11111./s1
InChIKeyUSRBHNPIUNMYEY-PNDXXJMLSA-N
XLogP35.08
TPSA503.98 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003312.35
LogP ≤ 535.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione?
The IUPAC name of methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione (CID 161182635) is methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione.
What is the SMILES notation for methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione?
The canonical SMILES for methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione is C.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cn3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)nc3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(N2CC(=O)N(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)CC2=O)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(N4CCN(c5ccc6nc([C@@H]7CCCN7C(=O)[C@H](C)c7ccccc7)[nH]c6c5)CC4)cc3)cc2[nH]1.
What is the InChIKey of methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione?
The InChIKey is USRBHNPIUNMYEY-PNDXXJMLSA-N. The full InChI is InChI=1S/C45H50N8O2.2C39H48N6O2.C38H43N7O4.C38H47N7O2.CH4/c1-29(2)44(54)52-21-7-11-40(52)42-46-36-19-15-33(27-38(36)48-42)32-13-16-34(17-14-32)50-23-25-51(26-24-50)35-18-20-37-39(28-35)49-43(47-37)41-12-8-22-53(41)45(55)30(3)31-9-5-4-6-10-31;1-25(2)38(46)44-19-7-11-35(44)33-21-31(23-41-33)28-13-15-29(16-14-28)32-18-17-30(22-40-32)34-24-42-37(43-34)36-12-8-20-45(36)39(47)26(3)27-9-5-4-6-10-27;1-25(2)38(46)44-19-7-11-35(44)33-21-31(23-41-33)29-15-13-28(14-16-29)30-17-18-32(40-22-30)34-24-42-37(43-34)36-12-8-20-45(36)39(47)26(3)27-9-5-4-6-10-27;1-24(2)37(48)42-17-7-11-32(42)30-19-29(20-39-30)45-23-34(46)44(22-35(45)47)28-15-13-27(14-16-28)31-21-40-36(41-31)33-12-8-18-43(33)38(49)25(3)26-9-5-4-6-10-26;1-26(2)37(46)44-17-7-11-34(44)32-23-31(24-39-32)43-21-19-42(20-22-43)30-15-13-29(14-16-30)33-25-40-36(41-33)35-12-8-18-45(35)38(47)27(3)28-9-5-4-6-10-28;/h4-6,9-10,13-20,27-30,40-41H,7-8,11-12,21-26H2,1-3H3,(H,46,48)(H,47,49);2*4-6,9-10,17-18,22-26,28-29,35-36H,7-8,11-16,19-21H2,1-3H3,(H,42,43);4-6,9-10,13-16,20-21,24-25,32-33H,7-8,11-12,17-19,22-23H2,1-3H3,(H,40,41);4-6,9-10,13-16,24-27,34-35H,7-8,11-12,17-23H2,1-3H3,(H,40,41);1H4/t30-,40+,41+;2*26-,28?,29?,35+,36+;25-,32+,33+;27-,34+,35+;/m11111./s1.
What are the key properties of methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione?
methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione has a molecular weight of 3312.35 g/mol, XLogP of 35.08, 40 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;1-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazine-2,5-dione is sourced from PubChem (CID 161182635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).