(2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C243H255N37O16 — CID 158171256

IUPAC(2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N(C)C)C(C2=NC=C(c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@H](CC(=O)N6CCOCC6)c6ccccc6)[nH]5)cc4)cc3)C2)C1.CC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N(C)C)C(C2=NC=C(c3ccc(-c4ccc(-c5cnc(C6CN(C(C)=O)CCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)cc4)cc3)C2)C1.CN(C)[C@@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C=CCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CN(C)[C@@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C=CCN5C(=O)OCc5ccccc5)C4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C53H58N8O5.C51H57N9O4.C47H49N7O2.C47H47N7O2.C45H44N6O3/c1-36(62)59-25-26-61(53(65)50(57(2)3)42-13-8-5-9-14-42)48(35-59)45-31-43(33-54-45)39-18-16-37(17-19-39)38-20-22-41(23-21-38)46-34-55-51(56-46)47-15-10-24-60(47)52(64)44(40-11-6-4-7-12-40)32-49(63)58-27-29-66-30-28-58;1-34(61)57-25-27-59(50(63)47(55(3)4)40-13-9-7-10-14-40)45(32-57)43-29-42(30-52-43)38-19-17-36(18-20-38)37-21-23-39(24-22-37)44-31-53-49(54-44)46-33-58(35(2)62)26-28-60(46)51(64)48(56(5)6)41-15-11-8-12-16-41;2*1-51(2)43(36-13-7-5-8-14-36)46(55)53-27-11-17-41(53)39-29-38(30-48-39)34-21-19-32(20-22-34)33-23-25-35(26-24-33)40-31-49-45(50-40)42-18-12-28-54(42)47(56)44(52(3)4)37-15-9-6-10-16-37;1-49(2)42(36-13-7-4-8-14-36)44(52)50-25-10-16-41(50)43-47-29-39(48-43)35-23-21-33(22-24-35)32-17-19-34(20-18-32)37-27-38(46-28-37)40-15-9-26-51(40)45(53)54-30-31-11-5-3-6-12-31/h4-9,11-14,16-23,33-34,44,47-48,50H,10,15,24-32,35H2,1-3H3,(H,55,56);7-24,30-31,45-48H,25-29,32-33H2,1-6H3,(H,53,54);5-11,13-17,19-26,30-31,41-44H,12,18,27-29H2,1-4H3,(H,49,50);5-26,30-31,41-44H,27-29H2,1-4H3,(H,49,50);3-9,11-15,17-24,28-29,40-42H,10,16,25-27,30H2,1-2H3,(H,47,48)/t44-,47?,48?,50-;45?,46?,47-,48-;2*41-,42-,43+,44+;40-,41-,42+/m11000/s1
InChIKeyFXMBOPRLPJCUAZ-SCGQYXHXSA-N
MW3949.96 g/mol
LogP37.49
Rot. Bonds55

About (2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 158171256) has the molecular formula C243H255N37O16 and a molecular weight of 3949.96 g/mol. Its IUPAC name is (2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID158171256
Molecular FormulaC243H255N37O16
Molecular Weight3949.96 g/mol
Exact Mass3947.03
IUPAC Name(2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N(C)C)C(C2=NC=C(c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@H](CC(=O)N6CCOCC6)c6ccccc6)[nH]5)cc4)cc3)C2)C1.CC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N(C)C)C(C2=NC=C(c3ccc(-c4ccc(-c5cnc(C6CN(C(C)=O)CCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)cc4)cc3)C2)C1.CN(C)[C@@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C=CCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CN(C)[C@@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C=CCN5C(=O)OCc5ccccc5)C4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C53H58N8O5.C51H57N9O4.C47H49N7O2.C47H47N7O2.C45H44N6O3/c1-36(62)59-25-26-61(53(65)50(57(2)3)42-13-8-5-9-14-42)48(35-59)45-31-43(33-54-45)39-18-16-37(17-19-39)38-20-22-41(23-21-38)46-34-55-51(56-46)47-15-10-24-60(47)52(64)44(40-11-6-4-7-12-40)32-49(63)58-27-29-66-30-28-58;1-34(61)57-25-27-59(50(63)47(55(3)4)40-13-9-7-10-14-40)45(32-57)43-29-42(30-52-43)38-19-17-36(18-20-38)37-21-23-39(24-22-37)44-31-53-49(54-44)46-33-58(35(2)62)26-28-60(46)51(64)48(56(5)6)41-15-11-8-12-16-41;2*1-51(2)43(36-13-7-5-8-14-36)46(55)53-27-11-17-41(53)39-29-38(30-48-39)34-21-19-32(20-22-34)33-23-25-35(26-24-33)40-31-49-45(50-40)42-18-12-28-54(42)47(56)44(52(3)4)37-15-9-6-10-16-37;1-49(2)42(36-13-7-4-8-14-36)44(52)50-25-10-16-41(50)43-47-29-39(48-43)35-23-21-33(22-24-35)32-17-19-34(20-18-32)37-27-38(46-28-37)40-15-9-26-51(40)45(53)54-30-31-11-5-3-6-12-31/h4-9,11-14,16-23,33-34,44,47-48,50H,10,15,24-32,35H2,1-3H3,(H,55,56);7-24,30-31,45-48H,25-29,32-33H2,1-6H3,(H,53,54);5-11,13-17,19-26,30-31,41-44H,12,18,27-29H2,1-4H3,(H,49,50);5-26,30-31,41-44H,27-29H2,1-4H3,(H,49,50);3-9,11-15,17-24,28-29,40-42H,10,16,25-27,30H2,1-2H3,(H,47,48)/t44-,47?,48?,50-;45?,46?,47-,48-;2*41-,42-,43+,44+;40-,41-,42+/m11000/s1
InChIKeyFXMBOPRLPJCUAZ-SCGQYXHXSA-N
XLogP37.49
TPSA533.92 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds55
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003949.96
LogP ≤ 537.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Analyze (2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 158171256) is (2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N(C)C)C(C2=NC=C(c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@H](CC(=O)N6CCOCC6)c6ccccc6)[nH]5)cc4)cc3)C2)C1.CC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N(C)C)C(C2=NC=C(c3ccc(-c4ccc(-c5cnc(C6CN(C(C)=O)CCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)cc4)cc3)C2)C1.CN(C)[C@@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C=CCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CN(C)[C@@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C=CCN5C(=O)OCc5ccccc5)C4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is FXMBOPRLPJCUAZ-SCGQYXHXSA-N. The full InChI is InChI=1S/C53H58N8O5.C51H57N9O4.C47H49N7O2.C47H47N7O2.C45H44N6O3/c1-36(62)59-25-26-61(53(65)50(57(2)3)42-13-8-5-9-14-42)48(35-59)45-31-43(33-54-45)39-18-16-37(17-19-39)38-20-22-41(23-21-38)46-34-55-51(56-46)47-15-10-24-60(47)52(64)44(40-11-6-4-7-12-40)32-49(63)58-27-29-66-30-28-58;1-34(61)57-25-27-59(50(63)47(55(3)4)40-13-9-7-10-14-40)45(32-57)43-29-42(30-52-43)38-19-17-36(18-20-38)37-21-23-39(24-22-37)44-31-53-49(54-44)46-33-58(35(2)62)26-28-60(46)51(64)48(56(5)6)41-15-11-8-12-16-41;2*1-51(2)43(36-13-7-5-8-14-36)46(55)53-27-11-17-41(53)39-29-38(30-48-39)34-21-19-32(20-22-34)33-23-25-35(26-24-33)40-31-49-45(50-40)42-18-12-28-54(42)47(56)44(52(3)4)37-15-9-6-10-16-37;1-49(2)42(36-13-7-4-8-14-36)44(52)50-25-10-16-41(50)43-47-29-39(48-43)35-23-21-33(22-24-35)32-17-19-34(20-18-32)37-27-38(46-28-37)40-15-9-26-51(40)45(53)54-30-31-11-5-3-6-12-31/h4-9,11-14,16-23,33-34,44,47-48,50H,10,15,24-32,35H2,1-3H3,(H,55,56);7-24,30-31,45-48H,25-29,32-33H2,1-6H3,(H,53,54);5-11,13-17,19-26,30-31,41-44H,12,18,27-29H2,1-4H3,(H,49,50);5-26,30-31,41-44H,27-29H2,1-4H3,(H,49,50);3-9,11-15,17-24,28-29,40-42H,10,16,25-27,30H2,1-2H3,(H,47,48)/t44-,47?,48?,50-;45?,46?,47-,48-;2*41-,42-,43+,44+;40-,41-,42+/m11000/s1.
What are the key properties of (2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 3949.96 g/mol, XLogP of 37.49, 55 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-acetyl-2-[4-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone;(2R)-1-[2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-morpholin-4-yl-2-phenylbutane-1,4-dione;benzyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 158171256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).