tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C40H56N3O6P — CID 164525759

About tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 164525759) has the molecular formula C40H56N3O6P and a molecular weight of 705.88 g/mol. Its IUPAC name is tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 164525759
• Molecular Formula: C40H56N3O6P
• Molecular Weight: 705.88 g/mol
• Exact Mass: 705.39
• IUPAC Name: tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC/C=C(/N=C\C=C(C)\C(/C=C/CC)=C1/OCC/C1=C(/C)NCc1ccc(P)c(C(O)=C2CC2)c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H56N3O6P/c1-11-13-15-30(26(3)20-22-41-34(14-12-2)43(37(45)48-39(5,6)7)38(46)49-40(8,9)10)36-31(21-23-47-36)27(4)42-25-28-16-19-33(50)32(24-28)35(44)29-17-18-29/h13-16,19-20,22,24,42,44H,11-12,17-18,21,23,25,50H2,1-10H3/b15-13+,26-20+,31-27+,34-14-,36-30-,41-22-
• InChIKey: HVIGGJMMJBFJLI-YHZAZVGFSA-N
• XLogP: 9.69
• TPSA: 109.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.88
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 164525759) is tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC/C=C(/N=C\C=C(C)\C(/C=C/CC)=C1/OCC/C1=C(/C)NCc1ccc(P)c(C(O)=C2CC2)c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is HVIGGJMMJBFJLI-YHZAZVGFSA-N. The full InChI is InChI=1S/C40H56N3O6P/c1-11-13-15-30(26(3)20-22-41-34(14-12-2)43(37(45)48-39(5,6)7)38(46)49-40(8,9)10)36-31(21-23-47-36)27(4)42-25-28-16-19-33(50)32(24-28)35(44)29-17-18-29/h13-16,19-20,22,24,42,44H,11-12,17-18,21,23,25,50H2,1-10H3/b15-13+,26-20+,31-27+,34-14-,36-30-,41-22-.

What are the key properties of tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 705.88 g/mol, XLogP of 9.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 164525759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).