2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate

C52H67N13O9Si — CID 168843787

IUPAC2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CC3CCN(C(=O)OCCO[Si](C)(C)C(C)(C)C)CC3)c21
InChIInChI=1S/C52H67N13O9Si/c1-11-64-39(26-32(3)59-64)47(68)57-49-55-37-28-35(45(53)66)30-41(71-8)43(37)62(49)19-13-14-20-63-44-38(56-50(63)58-48(69)40-27-33(4)60-65(40)12-2)29-36(46(54)67)31-42(44)72-23-15-16-34-17-21-61(22-18-34)51(70)73-24-25-74-75(9,10)52(5,6)7/h13-14,26-31,34H,11-12,17-25H2,1-10H3,(H2,53,66)(H2,54,67)(H,55,57,68)(H,56,58,69)/b14-13+
InChIKeyIGBILAMOALBVPQ-BUHFOSPRSA-N
MW1046.28 g/mol
LogP6.66
Rot. Bonds19

About 2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate

2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate (PubChem CID 168843787) has the molecular formula C52H67N13O9Si and a molecular weight of 1046.28 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate
PubChem CID168843787
Molecular FormulaC52H67N13O9Si
Molecular Weight1046.28 g/mol
Exact Mass1045.50
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CC3CCN(C(=O)OCCO[Si](C)(C)C(C)(C)C)CC3)c21
InChIInChI=1S/C52H67N13O9Si/c1-11-64-39(26-32(3)59-64)47(68)57-49-55-37-28-35(45(53)66)30-41(71-8)43(37)62(49)19-13-14-20-63-44-38(56-50(63)58-48(69)40-27-33(4)60-65(40)12-2)29-36(46(54)67)31-42(44)72-23-15-16-34-17-21-61(22-18-34)51(70)73-24-25-74-75(9,10)52(5,6)7/h13-14,26-31,34H,11-12,17-25H2,1-10H3,(H2,53,66)(H2,54,67)(H,55,57,68)(H,56,58,69)/b14-13+
InChIKeyIGBILAMOALBVPQ-BUHFOSPRSA-N
XLogP6.66
TPSA272.89 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.28
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[(E)-4-[5-carbamoyl-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 168843641
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 168843646
methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate
CID 168843704
tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate
CID 168843654
7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 175162096
tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate
CID 168843789
3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 177249772
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 174086354
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
CID 163561264
1-[(E)-4-[7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide
CID 142553954
3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 171447187
1-[(E)-4-[5-(chlorocarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(4-piperidin-4-ylbut-2-ynoxy)benzimidazole-5-carboxamide
CID 176653322

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate (CID 168843787) is 2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CC3CCN(C(=O)OCCO[Si](C)(C)C(C)(C)C)CC3)c21.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate?
The InChIKey is IGBILAMOALBVPQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C52H67N13O9Si/c1-11-64-39(26-32(3)59-64)47(68)57-49-55-37-28-35(45(53)66)30-41(71-8)43(37)62(49)19-13-14-20-63-44-38(56-50(63)58-48(69)40-27-33(4)60-65(40)12-2)29-36(46(54)67)31-42(44)72-23-15-16-34-17-21-61(22-18-34)51(70)73-24-25-74-75(9,10)52(5,6)7/h13-14,26-31,34H,11-12,17-25H2,1-10H3,(H2,53,66)(H2,54,67)(H,55,57,68)(H,56,58,69)/b14-13+.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate?
2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate has a molecular weight of 1046.28 g/mol, XLogP of 6.66, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxyethyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxyprop-1-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 168843787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).