methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C66H105N9O17 — CID 176953880

About methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 176953880) has the molecular formula C66H105N9O17 and a molecular weight of 1296.61 g/mol. Its IUPAC name is methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 176953880
• Molecular Formula: C66H105N9O17
• Molecular Weight: 1296.61 g/mol
• Exact Mass: 1295.76
• IUPAC Name: methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• SMILES: CCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCNC(=O)C2CCC(C(=O)N[C@@H](CCN3C4CCC45C3CC5n3c(C)nc4c3CCN(C(=O)OC)C4)c3ccccc3)CC2)nn1
• InChI: InChI=1S/C66H105N9O17/c1-4-8-56(76)18-24-81-27-30-84-33-35-87-37-39-89-41-42-90-40-38-88-36-34-86-32-29-83-26-23-73-48-55(70-71-73)50-92-46-45-91-44-43-85-31-28-82-25-20-67-63(77)53-11-13-54(14-12-53)64(78)69-57(52-9-6-5-7-10-52)16-22-74-60-15-19-66(60)61(74)47-62(66)75-51(2)68-58-49-72(65(79)80-3)21-17-59(58)75/h5-7,9-10,48,53-54,57,60-62H,4,8,11-47,49-50H2,1-3H3,(H,67,77)(H,69,78)/t53?,54?,57-,60?,61?,62?,66?/m0/s1
• InChIKey: NVJLTLAVBCWZCR-CAIBLLANSA-N
• XLogP: 5.01
• TPSA: 267.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 51
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 176953880) is methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is CCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCNC(=O)C2CCC(C(=O)N[C@@H](CCN3C4CCC45C3CC5n3c(C)nc4c3CCN(C(=O)OC)C4)c3ccccc3)CC2)nn1.

What is the InChIKey of methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The InChIKey is NVJLTLAVBCWZCR-CAIBLLANSA-N. The full InChI is InChI=1S/C66H105N9O17/c1-4-8-56(76)18-24-81-27-30-84-33-35-87-37-39-89-41-42-90-40-38-88-36-34-86-32-29-83-26-23-73-48-55(70-71-73)50-92-46-45-91-44-43-85-31-28-82-25-20-67-63(77)53-11-13-54(14-12-53)64(78)69-57(52-9-6-5-7-10-52)16-22-74-60-15-19-66(60)61(74)47-62(66)75-51(2)68-58-49-72(65(79)80-3)21-17-59(58)75/h5-7,9-10,48,53-54,57,60-62H,4,8,11-47,49-50H2,1-3H3,(H,67,77)(H,69,78)/t53?,54?,57-,60?,61?,62?,66?/m0/s1.

What are the key properties of methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 1296.61 g/mol, XLogP of 5.01, 51 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-1-[5-[(3S)-3-[[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 176953880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).