[(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C34H60N2O8 — CID 59792962

IUPAC[(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC/C=C\CCCOC(=O)CCN(CCCCN(CCC(=O)OCCC/C=C\CC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H60N2O8/c1-9-11-13-15-19-27-41-29(37)21-25-35(31(39)43-33(3,4)5)23-17-18-24-36(32(40)44-34(6,7)8)26-22-30(38)42-28-20-16-14-12-10-2/h11-14H,9-10,15-28H2,1-8H3/b13-11-,14-12-
InChIKeyQQXAIDPMOUIUQP-XSYHWHKQSA-N
MW624.86 g/mol
LogP7.60
Rot. Bonds21

About [(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

[(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 59792962) has the molecular formula C34H60N2O8 and a molecular weight of 624.86 g/mol. Its IUPAC name is [(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Name[(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID59792962
Molecular FormulaC34H60N2O8
Molecular Weight624.86 g/mol
Exact Mass624.43
IUPAC Name[(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC/C=C\CCCOC(=O)CCN(CCCCN(CCC(=O)OCCC/C=C\CC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H60N2O8/c1-9-11-13-15-19-27-41-29(37)21-25-35(31(39)43-33(3,4)5)23-17-18-24-36(32(40)44-34(6,7)8)26-22-30(38)42-28-20-16-14-12-10-2/h11-14H,9-10,15-28H2,1-8H3/b13-11-,14-12-
InChIKeyQQXAIDPMOUIUQP-XSYHWHKQSA-N
XLogP7.60
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.86
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of [(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 59792962) is [(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for [(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for [(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC/C=C\CCCOC(=O)CCN(CCCCN(CCC(=O)OCCC/C=C\CC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of [(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is QQXAIDPMOUIUQP-XSYHWHKQSA-N. The full InChI is InChI=1S/C34H60N2O8/c1-9-11-13-15-19-27-41-29(37)21-25-35(31(39)43-33(3,4)5)23-17-18-24-36(32(40)44-34(6,7)8)26-22-30(38)42-28-20-16-14-12-10-2/h11-14H,9-10,15-28H2,1-8H3/b13-11-,14-12-.
What are the key properties of [(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
[(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 624.86 g/mol, XLogP of 7.60, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 59792962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).