tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C185H230N26O16 — CID 158325216

IUPACtert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC.C.C.C.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3C=O)c(C=O)c2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3CO)c(CO)c2)C1.CN1Cc2cc(C3=CN=C([C@@H]4CCCN4)C3)ccc2-c2ccc(-c3cnc(C4CCCC4)[nH]3)cc2C1.CN1Cc2cc(C3=CN=C([C@@H]4CCCN4C(=O)OC(C)(C)C)C3)ccc2-c2ccc(-c3cnc(C4CCCC4)[nH]3)cc2C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)CN(C)Cc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C
InChIInChI=1S/C44H56N8O6.C36H43N5O2.C35H42N4O4.C35H38N4O4.C31H35N5.4CH4/c1-25(2)38(48-43(55)57-6)41(53)51-16-8-10-36(51)34-20-29(21-45-34)27-12-14-32-30(18-27)23-50(5)24-31-19-28(13-15-33(31)32)35-22-46-40(47-35)37-11-9-17-52(37)42(54)39(26(3)4)49-44(56)58-7;1-36(2,3)43-35(42)41-15-7-10-33(41)31-18-26(19-37-31)24-11-13-29-27(16-24)21-40(4)22-28-17-25(12-14-30(28)29)32-20-38-34(39-32)23-8-5-6-9-23;2*1-35(2,3)43-34(42)39-14-6-9-32(39)30-17-25(18-36-30)23-10-12-28(26(15-23)20-40)29-13-11-24(16-27(29)21-41)31-19-37-33(38-31)22-7-4-5-8-22;1-36-18-24-13-21(23-15-29(33-16-23)28-7-4-12-32-28)8-10-26(24)27-11-9-22(14-25(27)19-36)30-17-34-31(35-30)20-5-2-3-6-20;;;;/h12-15,18-19,21-22,25-26,36-39H,8-11,16-17,20,23-24H2,1-7H3,(H,46,47)(H,48,55)(H,49,56);11-14,16-17,19-20,23,33H,5-10,15,18,21-22H2,1-4H3,(H,38,39);10-13,15-16,18-19,22,32,40-41H,4-9,14,17,20-21H2,1-3H3,(H,37,38);10-13,15-16,18-22,32H,4-9,14,17H2,1-3H3,(H,37,38);8-11,13-14,16-17,20,28,32H,2-7,12,15,18-19H2,1H3,(H,34,35);4*1H4/t36-,37-,38-,39-;33-;2*32-;28-;;;;/m00000..../s1
InChIKeyGPIAWNGKGNHPOV-HAUXZOLQSA-N
MW3074.04 g/mol
LogP37.63
Rot. Bonds32

About tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158325216) has the molecular formula C185H230N26O16 and a molecular weight of 3074.04 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID158325216
Molecular FormulaC185H230N26O16
Molecular Weight3074.04 g/mol
Exact Mass3071.80
IUPAC Nametert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC.C.C.C.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3C=O)c(C=O)c2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3CO)c(CO)c2)C1.CN1Cc2cc(C3=CN=C([C@@H]4CCCN4)C3)ccc2-c2ccc(-c3cnc(C4CCCC4)[nH]3)cc2C1.CN1Cc2cc(C3=CN=C([C@@H]4CCCN4C(=O)OC(C)(C)C)C3)ccc2-c2ccc(-c3cnc(C4CCCC4)[nH]3)cc2C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)CN(C)Cc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C
InChIInChI=1S/C44H56N8O6.C36H43N5O2.C35H42N4O4.C35H38N4O4.C31H35N5.4CH4/c1-25(2)38(48-43(55)57-6)41(53)51-16-8-10-36(51)34-20-29(21-45-34)27-12-14-32-30(18-27)23-50(5)24-31-19-28(13-15-33(31)32)35-22-46-40(47-35)37-11-9-17-52(37)42(54)39(26(3)4)49-44(56)58-7;1-36(2,3)43-35(42)41-15-7-10-33(41)31-18-26(19-37-31)24-11-13-29-27(16-24)21-40(4)22-28-17-25(12-14-30(28)29)32-20-38-34(39-32)23-8-5-6-9-23;2*1-35(2,3)43-34(42)39-14-6-9-32(39)30-17-25(18-36-30)23-10-12-28(26(15-23)20-40)29-13-11-24(16-27(29)21-41)31-19-37-33(38-31)22-7-4-5-8-22;1-36-18-24-13-21(23-15-29(33-16-23)28-7-4-12-32-28)8-10-26(24)27-11-9-22(14-25(27)19-36)30-17-34-31(35-30)20-5-2-3-6-20;;;;/h12-15,18-19,21-22,25-26,36-39H,8-11,16-17,20,23-24H2,1-7H3,(H,46,47)(H,48,55)(H,49,56);11-14,16-17,19-20,23,33H,5-10,15,18,21-22H2,1-4H3,(H,38,39);10-13,15-16,18-19,22,32,40-41H,4-9,14,17,20-21H2,1-3H3,(H,37,38);10-13,15-16,18-22,32H,4-9,14,17H2,1-3H3,(H,37,38);8-11,13-14,16-17,20,28,32H,2-7,12,15,18-19H2,1H3,(H,34,35);4*1H4/t36-,37-,38-,39-;33-;2*32-;28-;;;;/m00000..../s1
InChIKeyGPIAWNGKGNHPOV-HAUXZOLQSA-N
XLogP37.63
TPSA507.45 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003074.04
LogP ≤ 537.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158325216) is tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C.C.C.C.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3C=O)c(C=O)c2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3CO)c(CO)c2)C1.CN1Cc2cc(C3=CN=C([C@@H]4CCCN4)C3)ccc2-c2ccc(-c3cnc(C4CCCC4)[nH]3)cc2C1.CN1Cc2cc(C3=CN=C([C@@H]4CCCN4C(=O)OC(C)(C)C)C3)ccc2-c2ccc(-c3cnc(C4CCCC4)[nH]3)cc2C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)CN(C)Cc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GPIAWNGKGNHPOV-HAUXZOLQSA-N. The full InChI is InChI=1S/C44H56N8O6.C36H43N5O2.C35H42N4O4.C35H38N4O4.C31H35N5.4CH4/c1-25(2)38(48-43(55)57-6)41(53)51-16-8-10-36(51)34-20-29(21-45-34)27-12-14-32-30(18-27)23-50(5)24-31-19-28(13-15-33(31)32)35-22-46-40(47-35)37-11-9-17-52(37)42(54)39(26(3)4)49-44(56)58-7;1-36(2,3)43-35(42)41-15-7-10-33(41)31-18-26(19-37-31)24-11-13-29-27(16-24)21-40(4)22-28-17-25(12-14-30(28)29)32-20-38-34(39-32)23-8-5-6-9-23;2*1-35(2,3)43-34(42)39-14-6-9-32(39)30-17-25(18-36-30)23-10-12-28(26(15-23)20-40)29-13-11-24(16-27(29)21-41)31-19-37-33(38-31)22-7-4-5-8-22;1-36-18-24-13-21(23-15-29(33-16-23)28-7-4-12-32-28)8-10-26(24)27-11-9-22(14-25(27)19-36)30-17-34-31(35-30)20-5-2-3-6-20;;;;/h12-15,18-19,21-22,25-26,36-39H,8-11,16-17,20,23-24H2,1-7H3,(H,46,47)(H,48,55)(H,49,56);11-14,16-17,19-20,23,33H,5-10,15,18,21-22H2,1-4H3,(H,38,39);10-13,15-16,18-19,22,32,40-41H,4-9,14,17,20-21H2,1-3H3,(H,37,38);10-13,15-16,18-22,32H,4-9,14,17H2,1-3H3,(H,37,38);8-11,13-14,16-17,20,28,32H,2-7,12,15,18-19H2,1H3,(H,34,35);4*1H4/t36-,37-,38-,39-;33-;2*32-;28-;;;;/m00000..../s1.
What are the key properties of tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3074.04 g/mol, XLogP of 37.63, 32 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-formylphenyl]-3-formylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-(2-cyclopentyl-1H-imidazol-5-yl)-6-methyl-9-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5,7-dihydrobenzo[d][2]benzazepine;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158325216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).