2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C155H195N29O22 — CID 157372041

IUPAC2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C(C)C)C(O)NC1NCC(c2ccc(-c3ccc(C4=CNC(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)N4)cc3)cc2)N1.COC(=O)N[C@H](C(=O)N[C@@H](c1ncc(-c2ccc(-c3ccc(C4=CNC(C5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)N4)cc3)cc2)[nH]1)C(C)C)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OCc1ccccc1)C(C)C.C[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc(C5=CCCN5)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C46H56N8O7.C40H54N8O8.C36H52N8O6.C33H33N5O/c1-27(2)38(52-45(57)59-6)43(55)51-40(29(5)61-26-30-12-9-8-10-13-30)42-48-25-36(50-42)34-21-17-32(18-22-34)31-15-19-33(20-16-31)35-24-47-41(49-35)37-14-11-23-54(37)44(56)39(28(3)4)53-46(58)60-7;1-22(2)32(45-37(49)33(23(3)53-5)46-39(51)55-7)36-42-21-30(44-36)28-17-13-26(14-18-28)25-11-15-27(16-12-25)29-20-41-35(43-29)31-10-9-19-48(31)38(50)34(24(4)54-6)47-40(52)56-8;1-20(2)29(41-35(47)49-5)32(45)43-34-38-19-27(40-34)25-15-11-23(12-16-25)22-9-13-24(14-10-22)26-18-37-31(39-26)28-8-7-17-44(28)33(46)30(21(3)4)42-36(48)50-6;1-22(23(2)39-21-24-7-4-3-5-8-24)32-35-19-30(37-32)27-14-10-25(11-15-27)26-12-16-28(17-13-26)31-20-36-33(38-31)29-9-6-18-34-29/h8-10,12-13,15-22,24-25,27-29,37-40H,11,14,23,26H2,1-7H3,(H,47,49)(H,48,50)(H,51,55)(H,52,57)(H,53,58);11-18,20-24,31-35,41,43H,9-10,19H2,1-8H3,(H,42,44)(H,45,49)(H,46,51)(H,47,52);9-16,18,20-21,27-32,34,37-40,43,45H,7-8,17,19H2,1-6H3,(H,41,47)(H,42,48);3-5,7-17,19-20,22-23,34H,6,18,21H2,1-2H3,(H,35,37)(H,36,38)/t29-,37+,38+,39+,40+;23-,24-,31?,32-,33+,34+,35?;27?,28?,29-,30-,31?,32?,34?;22-,23+/m1100/s1
InChIKeyBJWNPAANQYRWTE-GJFYYZJTSA-N
MW2816.45 g/mol
LogP20.73
Rot. Bonds52

About 2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 157372041) has the molecular formula C155H195N29O22 and a molecular weight of 2816.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID157372041
Molecular FormulaC155H195N29O22
Molecular Weight2816.45 g/mol
Exact Mass2814.50
IUPAC Name2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C(C)C)C(O)NC1NCC(c2ccc(-c3ccc(C4=CNC(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)N4)cc3)cc2)N1.COC(=O)N[C@H](C(=O)N[C@@H](c1ncc(-c2ccc(-c3ccc(C4=CNC(C5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)N4)cc3)cc2)[nH]1)C(C)C)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OCc1ccccc1)C(C)C.C[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc(C5=CCCN5)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C46H56N8O7.C40H54N8O8.C36H52N8O6.C33H33N5O/c1-27(2)38(52-45(57)59-6)43(55)51-40(29(5)61-26-30-12-9-8-10-13-30)42-48-25-36(50-42)34-21-17-32(18-22-34)31-15-19-33(20-16-31)35-24-47-41(49-35)37-14-11-23-54(37)44(56)39(28(3)4)53-46(58)60-7;1-22(2)32(45-37(49)33(23(3)53-5)46-39(51)55-7)36-42-21-30(44-36)28-17-13-26(14-18-28)25-11-15-27(16-12-25)29-20-41-35(43-29)31-10-9-19-48(31)38(50)34(24(4)54-6)47-40(52)56-8;1-20(2)29(41-35(47)49-5)32(45)43-34-38-19-27(40-34)25-15-11-23(12-16-25)22-9-13-24(14-10-22)26-18-37-31(39-26)28-8-7-17-44(28)33(46)30(21(3)4)42-36(48)50-6;1-22(23(2)39-21-24-7-4-3-5-8-24)32-35-19-30(37-32)27-14-10-25(11-15-27)26-12-16-28(17-13-26)31-20-36-33(38-31)29-9-6-18-34-29/h8-10,12-13,15-22,24-25,27-29,37-40H,11,14,23,26H2,1-7H3,(H,47,49)(H,48,50)(H,51,55)(H,52,57)(H,53,58);11-18,20-24,31-35,41,43H,9-10,19H2,1-8H3,(H,42,44)(H,45,49)(H,46,51)(H,47,52);9-16,18,20-21,27-32,34,37-40,43,45H,7-8,17,19H2,1-6H3,(H,41,47)(H,42,48);3-5,7-17,19-20,22-23,34H,6,18,21H2,1-2H3,(H,35,37)(H,36,38)/t29-,37+,38+,39+,40+;23-,24-,31?,32-,33+,34+,35?;27?,28?,29-,30-,31?,32?,34?;22-,23+/m1100/s1
InChIKeyBJWNPAANQYRWTE-GJFYYZJTSA-N
XLogP20.73
TPSA645.90 Ų
H-Bond Donors22
H-Bond Acceptors35
Rotatable Bonds52
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002816.45
LogP ≤ 520.73
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Gsk-2336805
CID 57339460
benzyl (2R)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,8-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 46214246
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[4-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-8-oxa-4-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 58313055
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-6,9-dioxa-3-azaspiro[4.4]nonan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,9-dioxa-3-azaspiro[4.4]nonane-3-carbonyl]-2-methyl-propyl]carbamate
CID 58313156
methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58449633
methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 76321714
benzyl (2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,8-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 76332616
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,7S,9S)-3-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-7,9-dimethyl-6,10-dioxa-3-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 76336216
benzyl 3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 76336217
benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 156020480
benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 162669923
benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 162670202

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 157372041) is 2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C(C)C)C(O)NC1NCC(c2ccc(-c3ccc(C4=CNC(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)N4)cc3)cc2)N1.COC(=O)N[C@H](C(=O)N[C@@H](c1ncc(-c2ccc(-c3ccc(C4=CNC(C5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)N4)cc3)cc2)[nH]1)C(C)C)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OCc1ccccc1)C(C)C.C[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc(C5=CCCN5)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OCc1ccccc1.
What is the InChIKey of 2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is BJWNPAANQYRWTE-GJFYYZJTSA-N. The full InChI is InChI=1S/C46H56N8O7.C40H54N8O8.C36H52N8O6.C33H33N5O/c1-27(2)38(52-45(57)59-6)43(55)51-40(29(5)61-26-30-12-9-8-10-13-30)42-48-25-36(50-42)34-21-17-32(18-22-34)31-15-19-33(20-16-31)35-24-47-41(49-35)37-14-11-23-54(37)44(56)39(28(3)4)53-46(58)60-7;1-22(2)32(45-37(49)33(23(3)53-5)46-39(51)55-7)36-42-21-30(44-36)28-17-13-26(14-18-28)25-11-15-27(16-12-25)29-20-41-35(43-29)31-10-9-19-48(31)38(50)34(24(4)54-6)47-40(52)56-8;1-20(2)29(41-35(47)49-5)32(45)43-34-38-19-27(40-34)25-15-11-23(12-16-25)22-9-13-24(14-10-22)26-18-37-31(39-26)28-8-7-17-44(28)33(46)30(21(3)4)42-36(48)50-6;1-22(23(2)39-21-24-7-4-3-5-8-24)32-35-19-30(37-32)27-14-10-25(11-15-27)26-12-16-28(17-13-26)31-20-36-33(38-31)29-9-6-18-34-29/h8-10,12-13,15-22,24-25,27-29,37-40H,11,14,23,26H2,1-7H3,(H,47,49)(H,48,50)(H,51,55)(H,52,57)(H,53,58);11-18,20-24,31-35,41,43H,9-10,19H2,1-8H3,(H,42,44)(H,45,49)(H,46,51)(H,47,52);9-16,18,20-21,27-32,34,37-40,43,45H,7-8,17,19H2,1-6H3,(H,41,47)(H,42,48);3-5,7-17,19-20,22-23,34H,6,18,21H2,1-2H3,(H,35,37)(H,36,38)/t29-,37+,38+,39+,40+;23-,24-,31?,32-,33+,34+,35?;27?,28?,29-,30-,31?,32?,34?;22-,23+/m1100/s1.
What are the key properties of 2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 2816.45 g/mol, XLogP of 20.73, 52 rotatable bonds, 22 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-pyrrol-5-yl)-5-[4-[4-[2-[(2R,3R)-3-phenylmethoxybutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;methyl N-[(2S)-1-hydroxy-1-[[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]phenyl]imidazolidin-2-yl]amino]-3-methylbutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,2R)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylmethoxypropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[2-[4-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157372041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).