(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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione

C233H244N34O17S2 — CID 158760761

IUPAC(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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione
SMILESCC(=O)C[C@@H](C(=O)N1CCO[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CC(=O)C[C@@H](C(=O)N1CCS[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N(C)C)C(C2=NC=C(c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)cc4)cc3)C2)C1.CN(C)[C@@H](C(=O)N1CCO[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5OCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CN(C)[C@@H](C(=O)N1CCS[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5OCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1
InChIInChI=1S/C49H54N8O3.C47H48N6O4.C47H48N6O3S.C45H47N7O4.C45H47N7O3S/c1-33(58)55-27-28-57(49(60)46(54(4)5)39-15-10-7-11-16-39)44(32-55)41-29-40(30-50-41)36-20-18-34(19-21-36)35-22-24-37(25-23-35)42-31-51-47(52-42)43-17-12-26-56(43)48(59)45(53(2)3)38-13-8-6-9-14-38;2*1-31(54)27-39(35-11-6-4-7-12-35)45(55)53-25-26-57-47(53)40-28-38(29-48-40)34-18-16-32(17-19-34)33-20-22-36(23-21-33)41-30-49-44(50-41)42-15-10-24-52(42)46(56)43(51(2)3)37-13-8-5-9-14-37;1-49(2)39(34-11-7-5-8-12-34)42(53)51-23-25-55-44(51)37-27-36(28-46-37)32-17-15-30(16-18-32)31-19-21-33(22-20-31)38-29-47-41(48-38)45-52(24-26-56-45)43(54)40(50(3)4)35-13-9-6-10-14-35;1-49(2)39(34-11-7-5-8-12-34)42(53)51-23-25-55-44(51)41-47-29-38(48-41)33-21-19-31(20-22-33)30-15-17-32(18-16-30)36-27-37(46-28-36)45-52(24-26-56-45)43(54)40(50(3)4)35-13-9-6-10-14-35/h6-11,13-16,18-25,30-31,43-46H,12,17,26-29,32H2,1-5H3,(H,51,52);2*4-9,11-14,16-23,29-30,39,42-43,47H,10,15,24-28H2,1-3H3,(H,49,50);2*5-22,28-29,39-40,44-45H,23-27H2,1-4H3,(H,47,48)/t43?,44?,45-,46-;2*39-,42+,43-,47+;2*39-,40-,44+,45+/m11111/s1
InChIKeyIOQDVYRIMHQHLD-PBJMSXEGSA-N
MW3856.87 g/mol
LogP37.53
Rot. Bonds57

About (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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione

(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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione (PubChem CID 158760761) has the molecular formula C233H244N34O17S2 and a molecular weight of 3856.87 g/mol. Its IUPAC name is (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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione.

Molecular Properties

Compound Name(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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione
PubChem CID158760761
Molecular FormulaC233H244N34O17S2
Molecular Weight3856.87 g/mol
Exact Mass3853.87
IUPAC Name(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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione
SMILESCC(=O)C[C@@H](C(=O)N1CCO[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CC(=O)C[C@@H](C(=O)N1CCS[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N(C)C)C(C2=NC=C(c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)cc4)cc3)C2)C1.CN(C)[C@@H](C(=O)N1CCO[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5OCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CN(C)[C@@H](C(=O)N1CCS[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5OCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1
InChIInChI=1S/C49H54N8O3.C47H48N6O4.C47H48N6O3S.C45H47N7O4.C45H47N7O3S/c1-33(58)55-27-28-57(49(60)46(54(4)5)39-15-10-7-11-16-39)44(32-55)41-29-40(30-50-41)36-20-18-34(19-21-36)35-22-24-37(25-23-35)42-31-51-47(52-42)43-17-12-26-56(43)48(59)45(53(2)3)38-13-8-6-9-14-38;2*1-31(54)27-39(35-11-6-4-7-12-35)45(55)53-25-26-57-47(53)40-28-38(29-48-40)34-18-16-32(17-19-34)33-20-22-36(23-21-33)41-30-49-44(50-41)42-15-10-24-52(42)46(56)43(51(2)3)37-13-8-5-9-14-37;1-49(2)39(34-11-7-5-8-12-34)42(53)51-23-25-55-44(51)37-27-36(28-46-37)32-17-15-30(16-18-32)31-19-21-33(22-20-31)38-29-47-41(48-38)45-52(24-26-56-45)43(54)40(50(3)4)35-13-9-6-10-14-35;1-49(2)39(34-11-7-5-8-12-34)42(53)51-23-25-55-44(51)41-47-29-38(48-41)33-21-19-31(20-22-33)30-15-17-32(18-16-30)36-27-37(46-28-36)45-52(24-26-56-45)43(54)40(50(3)4)35-13-9-6-10-14-35/h6-11,13-16,18-25,30-31,43-46H,12,17,26-29,32H2,1-5H3,(H,51,52);2*4-9,11-14,16-23,29-30,39,42-43,47H,10,15,24-28H2,1-3H3,(H,49,50);2*5-22,28-29,39-40,44-45H,23-27H2,1-4H3,(H,47,48)/t43?,44?,45-,46-;2*39-,42+,43-,47+;2*39-,40-,44+,45+/m11111/s1
InChIKeyIOQDVYRIMHQHLD-PBJMSXEGSA-N
XLogP37.53
TPSA525.59 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds57
Heavy Atoms286
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003856.87
LogP ≤ 537.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Analyze (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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione?
The IUPAC name of (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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione (CID 158760761) is (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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione.
What is the SMILES notation for (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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione?
The canonical SMILES for (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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione is CC(=O)C[C@@H](C(=O)N1CCO[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CC(=O)C[C@@H](C(=O)N1CCS[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N(C)C)C(C2=NC=C(c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)cc4)cc3)C2)C1.CN(C)[C@@H](C(=O)N1CCO[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5OCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.CN(C)[C@@H](C(=O)N1CCS[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5OCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)C1)c1ccccc1.
What is the InChIKey of (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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione?
The InChIKey is IOQDVYRIMHQHLD-PBJMSXEGSA-N. The full InChI is InChI=1S/C49H54N8O3.C47H48N6O4.C47H48N6O3S.C45H47N7O4.C45H47N7O3S/c1-33(58)55-27-28-57(49(60)46(54(4)5)39-15-10-7-11-16-39)44(32-55)41-29-40(30-50-41)36-20-18-34(19-21-36)35-22-24-37(25-23-35)42-31-51-47(52-42)43-17-12-26-56(43)48(59)45(53(2)3)38-13-8-6-9-14-38;2*1-31(54)27-39(35-11-6-4-7-12-35)45(55)53-25-26-57-47(53)40-28-38(29-48-40)34-18-16-32(17-19-34)33-20-22-36(23-21-33)41-30-49-44(50-41)42-15-10-24-52(42)46(56)43(51(2)3)37-13-8-5-9-14-37;1-49(2)39(34-11-7-5-8-12-34)42(53)51-23-25-55-44(51)37-27-36(28-46-37)32-17-15-30(16-18-32)31-19-21-33(22-20-31)38-29-47-41(48-38)45-52(24-26-56-45)43(54)40(50(3)4)35-13-9-6-10-14-35;1-49(2)39(34-11-7-5-8-12-34)42(53)51-23-25-55-44(51)41-47-29-38(48-41)33-21-19-31(20-22-33)30-15-17-32(18-16-30)36-27-37(46-28-36)45-52(24-26-56-45)43(54)40(50(3)4)35-13-9-6-10-14-35/h6-11,13-16,18-25,30-31,43-46H,12,17,26-29,32H2,1-5H3,(H,51,52);2*4-9,11-14,16-23,29-30,39,42-43,47H,10,15,24-28H2,1-3H3,(H,49,50);2*5-22,28-29,39-40,44-45H,23-27H2,1-4H3,(H,47,48)/t43?,44?,45-,46-;2*39-,42+,43-,47+;2*39-,40-,44+,45+/m11111/s1.
What are the key properties of (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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione?
(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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione has a molecular weight of 3856.87 g/mol, XLogP of 37.53, 57 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-2-(dimethylamino)-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-oxazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-2-phenylethanone;(2R)-1-[(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]-1,3-oxazolidin-3-yl]-2-phenylpentane-1,4-dione;(2R)-1-[(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]-1,3-thiazolidin-3-yl]-2-phenylpentane-1,4-dione is sourced from PubChem (CID 158760761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).