[(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate

C36H68N6O6 — CID 59792958

IUPAC[(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate
SMILESCC/C=C\CCCOC(=O)CCN(CCCCN(CCC(=O)OCCC/C=C\CC)C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C36H68N6O6/c1-3-5-7-9-17-29-47-33(43)21-27-41(35(45)31(39)19-11-13-23-37)25-15-16-26-42(36(46)32(40)20-12-14-24-38)28-22-34(44)48-30-18-10-8-6-4-2/h5-8,31-32H,3-4,9-30,37-40H2,1-2H3/b7-5-,8-6-/t31-,32-/m0/s1
InChIKeyVJJSOPJMRYDUJO-SWYUOOAJSA-N
MW680.98 g/mol
LogP3.70
Rot. Bonds31

About [(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate

[(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate (PubChem CID 59792958) has the molecular formula C36H68N6O6 and a molecular weight of 680.98 g/mol. Its IUPAC name is [(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate.

Molecular Properties

Compound Name[(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate
PubChem CID59792958
Molecular FormulaC36H68N6O6
Molecular Weight680.98 g/mol
Exact Mass680.52
IUPAC Name[(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate
SMILESCC/C=C\CCCOC(=O)CCN(CCCCN(CCC(=O)OCCC/C=C\CC)C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C36H68N6O6/c1-3-5-7-9-17-29-47-33(43)21-27-41(35(45)31(39)19-11-13-23-37)25-15-16-26-42(36(46)32(40)20-12-14-24-38)28-22-34(44)48-30-18-10-8-6-4-2/h5-8,31-32H,3-4,9-30,37-40H2,1-2H3/b7-5-,8-6-/t31-,32-/m0/s1
InChIKeyVJJSOPJMRYDUJO-SWYUOOAJSA-N
XLogP3.70
TPSA197.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.98
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate with MolForge

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Related Compounds

2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721
(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[[(2S)-2,6-diaminohexanoyl]-[(Z)-5-oxoundec-8-enyl]amino]propyl]amino]butyl]amino]propyl]hept-4-enamide
CID 58152574
(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide
CID 101359409
octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 76688056
(Z)-N-[3-[[(2S)-2,5-diaminopentanoyl]amino]propyl]-N-[4-[3-[3-[[(2S)-2,5-diaminopentanoyl]amino]propyl-[(Z)-hept-4-enoyl]amino]propyl-[(Z)-hept-4-enoyl]amino]butyl]hept-4-enamide;tetrahydrochloride
CID 160538411
octyl (E)-3-(dioctylcarbamoyl)tritetracont-23-enoate
CID 101280053
[3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate
CID 139565762
ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate
CID 10598603
[6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate
CID 58651713
(Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide
CID 58152588
4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552618
24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 166097941

Frequently Asked Questions

What is the IUPAC name of [(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate?
The IUPAC name of [(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate (CID 59792958) is [(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate.
What is the SMILES notation for [(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate?
The canonical SMILES for [(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate is CC/C=C\CCCOC(=O)CCN(CCCCN(CCC(=O)OCCC/C=C\CC)C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN.
What is the InChIKey of [(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate?
The InChIKey is VJJSOPJMRYDUJO-SWYUOOAJSA-N. The full InChI is InChI=1S/C36H68N6O6/c1-3-5-7-9-17-29-47-33(43)21-27-41(35(45)31(39)19-11-13-23-37)25-15-16-26-42(36(46)32(40)20-12-14-24-38)28-22-34(44)48-30-18-10-8-6-4-2/h5-8,31-32H,3-4,9-30,37-40H2,1-2H3/b7-5-,8-6-/t31-,32-/m0/s1.
What are the key properties of [(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate?
[(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate has a molecular weight of 680.98 g/mol, XLogP of 3.70, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate is sourced from PubChem (CID 59792958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).