2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate

C59H56N4O8 — CID 139318575

IUPAC2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate
SMILESC=C/C=C\C(=C/C)C(=O)NCc1cccc(CNC(=O)c2ccccc2COC(=O)c2ccc3cc(C(=O)OCc4ccccc4C(=O)NCc4cccc(CNC(=O)C(/C=C\C)=C/C)c4)ccc3c2)c1
InChIInChI=1S/C59H56N4O8/c1-5-9-21-45(8-4)55(65)61-35-41-18-15-20-43(31-41)37-63-57(67)53-25-13-11-23-51(53)39-71-59(69)49-29-27-46-32-48(28-26-47(46)33-49)58(68)70-38-50-22-10-12-24-52(50)56(66)62-36-42-19-14-17-40(30-42)34-60-54(64)44(7-3)16-6-2/h5-33H,1,34-39H2,2-4H3,(H,60,64)(H,61,65)(H,62,66)(H,63,67)/b16-6-,21-9-,44-7+,45-8+
InChIKeyCAUYWANCUVOCQJ-BVVFGUEXSA-N
MW949.12 g/mol
LogP9.86
Rot. Bonds21

About 2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate

2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate (PubChem CID 139318575) has the molecular formula C59H56N4O8 and a molecular weight of 949.12 g/mol. Its IUPAC name is 2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate
PubChem CID139318575
Molecular FormulaC59H56N4O8
Molecular Weight949.12 g/mol
Exact Mass948.41
IUPAC Name2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate
SMILESC=C/C=C\C(=C/C)C(=O)NCc1cccc(CNC(=O)c2ccccc2COC(=O)c2ccc3cc(C(=O)OCc4ccccc4C(=O)NCc4cccc(CNC(=O)C(/C=C\C)=C/C)c4)ccc3c2)c1
InChIInChI=1S/C59H56N4O8/c1-5-9-21-45(8-4)55(65)61-35-41-18-15-20-43(31-41)37-63-57(67)53-25-13-11-23-51(53)39-71-59(69)49-29-27-46-32-48(28-26-47(46)33-49)58(68)70-38-50-22-10-12-24-52(50)56(66)62-36-42-19-14-17-40(30-42)34-60-54(64)44(7-3)16-6-2/h5-33H,1,34-39H2,2-4H3,(H,60,64)(H,61,65)(H,62,66)(H,63,67)/b16-6-,21-9-,44-7+,45-8+
InChIKeyCAUYWANCUVOCQJ-BVVFGUEXSA-N
XLogP9.86
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.12
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate?
The IUPAC name of 2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate (CID 139318575) is 2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate.
What is the SMILES notation for 2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate?
The canonical SMILES for 2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate is C=C/C=C\C(=C/C)C(=O)NCc1cccc(CNC(=O)c2ccccc2COC(=O)c2ccc3cc(C(=O)OCc4ccccc4C(=O)NCc4cccc(CNC(=O)C(/C=C\C)=C/C)c4)ccc3c2)c1.
What is the InChIKey of 2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate?
The InChIKey is CAUYWANCUVOCQJ-BVVFGUEXSA-N. The full InChI is InChI=1S/C59H56N4O8/c1-5-9-21-45(8-4)55(65)61-35-41-18-15-20-43(31-41)37-63-57(67)53-25-13-11-23-51(53)39-71-59(69)49-29-27-46-32-48(28-26-47(46)33-49)58(68)70-38-50-22-10-12-24-52(50)56(66)62-36-42-19-14-17-40(30-42)34-60-54(64)44(7-3)16-6-2/h5-33H,1,34-39H2,2-4H3,(H,60,64)(H,61,65)(H,62,66)(H,63,67)/b16-6-,21-9-,44-7+,45-8+.
What are the key properties of 2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate?
2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate has a molecular weight of 949.12 g/mol, XLogP of 9.86, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 139318575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).