(2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate

C166H203BrClN37O13 — CID 159898777

IUPAC(2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate
SMILESCC(=O)Nc1ccc(CN2CCN(C(=O)NC3CCCCC3)[C@@H](C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)cc1.CN(C)c1ccc(CN2CCN(C(=O)NC3CCCCC3)[C@@H](C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)cc1.COC(=O)c1ccc(CN2CCN(C(=O)NC3CCCCC3)[C@@H](C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)cc1.N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CN(Cc3ccc(Br)cc3)CCN2C(=O)NC2CCCCC2)cc1.N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CN(Cc3ccc(Cl)cc3)CCN2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C34H42N8O3.C34H44N8O2.C34H41N7O4.C32H38BrN7O2.C32H38ClN7O2/c1-25(43)38-30-13-11-27(12-14-30)21-40-17-18-42(34(45)39-29-5-3-2-4-6-29)32(23-40)33(44)37-16-15-31-20-36-24-41(31)22-28-9-7-26(19-35)8-10-28;1-39(2)30-14-12-27(13-15-30)22-40-18-19-42(34(44)38-29-6-4-3-5-7-29)32(24-40)33(43)37-17-16-31-21-36-25-41(31)23-28-10-8-26(20-35)9-11-28;1-45-33(43)28-13-11-26(12-14-28)21-39-17-18-41(34(44)38-29-5-3-2-4-6-29)31(23-39)32(42)37-16-15-30-20-36-24-40(30)22-27-9-7-25(19-35)8-10-27;2*33-27-12-10-25(11-13-27)20-38-16-17-40(32(42)37-28-4-2-1-3-5-28)30(22-38)31(41)36-15-14-29-19-35-23-39(29)21-26-8-6-24(18-34)7-9-26/h7-14,20,24,29,32H,2-6,15-18,21-23H2,1H3,(H,37,44)(H,38,43)(H,39,45);8-15,21,25,29,32H,3-7,16-19,22-24H2,1-2H3,(H,37,43)(H,38,44);7-14,20,24,29,31H,2-6,15-18,21-23H2,1H3,(H,37,42)(H,38,44);2*6-13,19,23,28,30H,1-5,14-17,20-22H2,(H,36,41)(H,37,42)/t2*32-;31-;2*30-/m11111/s1
InChIKeyNVRKQQDRWKNRRR-LFQRIBOLSA-N
MW3040.05 g/mol
LogP19.68
Rot. Bonds48

About (2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate

(2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate (PubChem CID 159898777) has the molecular formula C166H203BrClN37O13 and a molecular weight of 3040.05 g/mol. Its IUPAC name is (2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Name(2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate
PubChem CID159898777
Molecular FormulaC166H203BrClN37O13
Molecular Weight3040.05 g/mol
Exact Mass3036.52
IUPAC Name(2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate
SMILESCC(=O)Nc1ccc(CN2CCN(C(=O)NC3CCCCC3)[C@@H](C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)cc1.CN(C)c1ccc(CN2CCN(C(=O)NC3CCCCC3)[C@@H](C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)cc1.COC(=O)c1ccc(CN2CCN(C(=O)NC3CCCCC3)[C@@H](C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)cc1.N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CN(Cc3ccc(Br)cc3)CCN2C(=O)NC2CCCCC2)cc1.N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CN(Cc3ccc(Cl)cc3)CCN2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C34H42N8O3.C34H44N8O2.C34H41N7O4.C32H38BrN7O2.C32H38ClN7O2/c1-25(43)38-30-13-11-27(12-14-30)21-40-17-18-42(34(45)39-29-5-3-2-4-6-29)32(23-40)33(44)37-16-15-31-20-36-24-41(31)22-28-9-7-26(19-35)8-10-28;1-39(2)30-14-12-27(13-15-30)22-40-18-19-42(34(44)38-29-6-4-3-5-7-29)32(24-40)33(43)37-17-16-31-21-36-25-41(31)23-28-10-8-26(20-35)9-11-28;1-45-33(43)28-13-11-26(12-14-28)21-39-17-18-41(34(44)38-29-5-3-2-4-6-29)31(23-39)32(42)37-16-15-30-20-36-24-40(30)22-27-9-7-25(19-35)8-10-27;2*33-27-12-10-25(11-13-27)20-38-16-17-40(32(42)37-28-4-2-1-3-5-28)30(22-38)31(41)36-15-14-29-19-35-23-39(29)21-26-8-6-24(18-34)7-9-26/h7-14,20,24,29,32H,2-6,15-18,21-23H2,1H3,(H,37,44)(H,38,43)(H,39,45);8-15,21,25,29,32H,3-7,16-19,22-24H2,1-2H3,(H,37,43)(H,38,44);7-14,20,24,29,31H,2-6,15-18,21-23H2,1H3,(H,37,42)(H,38,44);2*6-13,19,23,28,30H,1-5,14-17,20-22H2,(H,36,41)(H,37,42)/t2*32-;31-;2*30-/m11111/s1
InChIKeyNVRKQQDRWKNRRR-LFQRIBOLSA-N
XLogP19.68
TPSA590.09 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds48
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003040.05
LogP ≤ 519.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide
CID 10231601
methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate
CID 22958720
4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide
CID 22958692
(6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide
CID 142004926
2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide
CID 22958783
(2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 10210729
methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate
CID 70274061
(3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 18665699
4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
CID 22958667
4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 22958700
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 67582042
(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 18665730

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of (2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate (CID 159898777) is (2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for (2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for (2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate is CC(=O)Nc1ccc(CN2CCN(C(=O)NC3CCCCC3)[C@@H](C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)cc1.CN(C)c1ccc(CN2CCN(C(=O)NC3CCCCC3)[C@@H](C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)cc1.COC(=O)c1ccc(CN2CCN(C(=O)NC3CCCCC3)[C@@H](C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)cc1.N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CN(Cc3ccc(Br)cc3)CCN2C(=O)NC2CCCCC2)cc1.N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CN(Cc3ccc(Cl)cc3)CCN2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is NVRKQQDRWKNRRR-LFQRIBOLSA-N. The full InChI is InChI=1S/C34H42N8O3.C34H44N8O2.C34H41N7O4.C32H38BrN7O2.C32H38ClN7O2/c1-25(43)38-30-13-11-27(12-14-30)21-40-17-18-42(34(45)39-29-5-3-2-4-6-29)32(23-40)33(44)37-16-15-31-20-36-24-41(31)22-28-9-7-26(19-35)8-10-28;1-39(2)30-14-12-27(13-15-30)22-40-18-19-42(34(44)38-29-6-4-3-5-7-29)32(24-40)33(43)37-17-16-31-21-36-25-41(31)23-28-10-8-26(20-35)9-11-28;1-45-33(43)28-13-11-26(12-14-28)21-39-17-18-41(34(44)38-29-5-3-2-4-6-29)31(23-39)32(42)37-16-15-30-20-36-24-40(30)22-27-9-7-25(19-35)8-10-27;2*33-27-12-10-25(11-13-27)20-38-16-17-40(32(42)37-28-4-2-1-3-5-28)30(22-38)31(41)36-15-14-29-19-35-23-39(29)21-26-8-6-24(18-34)7-9-26/h7-14,20,24,29,32H,2-6,15-18,21-23H2,1H3,(H,37,44)(H,38,43)(H,39,45);8-15,21,25,29,32H,3-7,16-19,22-24H2,1-2H3,(H,37,43)(H,38,44);7-14,20,24,29,31H,2-6,15-18,21-23H2,1H3,(H,37,42)(H,38,44);2*6-13,19,23,28,30H,1-5,14-17,20-22H2,(H,36,41)(H,37,42)/t2*32-;31-;2*30-/m11111/s1.
What are the key properties of (2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate?
(2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 3040.05 g/mol, XLogP of 19.68, 48 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 159898777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).