methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C47H68N2O15 — CID 167163874

IUPACmethyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCc1c(-c2ccc(OCCOCCOCCOCCOCCOCCOCCC(=O)OC)cc2)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1-c1ccc(OCOC)cc1
InChIInChI=1S/C47H68N2O15/c1-10-39-40(33-48-43(42(39)36-13-17-38(18-14-36)62-34-53-8)49(44(51)63-46(2,3)4)45(52)64-47(5,6)7)35-11-15-37(16-12-35)61-32-31-60-30-29-59-28-27-58-26-25-57-24-23-56-22-21-55-20-19-41(50)54-9/h11-18,33H,10,19-32,34H2,1-9H3
InChIKeyFTIJGDOUJXBJEI-UHFFFAOYSA-N
MW901.06 g/mol
LogP7.68
Rot. Bonds29

About methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 167163874) has the molecular formula C47H68N2O15 and a molecular weight of 901.06 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID167163874
Molecular FormulaC47H68N2O15
Molecular Weight901.06 g/mol
Exact Mass900.46
IUPAC Namemethyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCc1c(-c2ccc(OCCOCCOCCOCCOCCOCCOCCC(=O)OC)cc2)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1-c1ccc(OCOC)cc1
InChIInChI=1S/C47H68N2O15/c1-10-39-40(33-48-43(42(39)36-13-17-38(18-14-36)62-34-53-8)49(44(51)63-46(2,3)4)45(52)64-47(5,6)7)35-11-15-37(16-12-35)61-32-31-60-30-29-59-28-27-58-26-25-57-24-23-56-22-21-55-20-19-41(50)54-9/h11-18,33H,10,19-32,34H2,1-9H3
InChIKeyFTIJGDOUJXBJEI-UHFFFAOYSA-N
XLogP7.68
TPSA178.10 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.06
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 167163874) is methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCc1c(-c2ccc(OCCOCCOCCOCCOCCOCCOCCC(=O)OC)cc2)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1-c1ccc(OCOC)cc1.
What is the InChIKey of methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is FTIJGDOUJXBJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68N2O15/c1-10-39-40(33-48-43(42(39)36-13-17-38(18-14-36)62-34-53-8)49(44(51)63-46(2,3)4)45(52)64-47(5,6)7)35-11-15-37(16-12-35)61-32-31-60-30-29-59-28-27-58-26-25-57-24-23-56-22-21-55-20-19-41(50)54-9/h11-18,33H,10,19-32,34H2,1-9H3.
What are the key properties of methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 901.06 g/mol, XLogP of 7.68, 29 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-[4-(methoxymethoxy)phenyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 167163874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).