3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate

C53H100N4O8S2 — CID 143854640

IUPAC3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC.CCCCCCCC/C=C\CCCCCCCC(=O)OCCCOC(=O)CCC(=O)NCCSSCCNC(=O)C(N)CCCN
InChIInChI=1S/C34H64N4O6S2.C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(40)43-26-18-27-44-33(41)22-21-31(39)37-24-28-45-46-29-25-38-34(42)30(36)19-17-23-35;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10,30H,2-8,11-29,35-36H2,1H3,(H,37,39)(H,38,42);10-11H,3-9,12-18H2,1-2H3/b10-9-;11-10-
InChIKeyZXIODAXKQACJQJ-SACPWDGRSA-N
MW985.54 g/mol
LogP12.16
Rot. Bonds48

About 3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate

3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate (PubChem CID 143854640) has the molecular formula C53H100N4O8S2 and a molecular weight of 985.54 g/mol. Its IUPAC name is 3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate
PubChem CID143854640
Molecular FormulaC53H100N4O8S2
Molecular Weight985.54 g/mol
Exact Mass984.70
IUPAC Name3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC.CCCCCCCC/C=C\CCCCCCCC(=O)OCCCOC(=O)CCC(=O)NCCSSCCNC(=O)C(N)CCCN
InChIInChI=1S/C34H64N4O6S2.C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(40)43-26-18-27-44-33(41)22-21-31(39)37-24-28-45-46-29-25-38-34(42)30(36)19-17-23-35;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10,30H,2-8,11-29,35-36H2,1H3,(H,37,39)(H,38,42);10-11H,3-9,12-18H2,1-2H3/b10-9-;11-10-
InChIKeyZXIODAXKQACJQJ-SACPWDGRSA-N
XLogP12.16
TPSA189.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.54
LogP ≤ 512.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate
CID 167159563
[(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate
CID 58052086
methyl 4-(octadec-9-enoylamino)butanoate
CID 154051875
[3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
CID 74763885
[(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 88559616
3-tetracos-15-enoyloxypropyl tetracos-15-enoate
CID 85052987
3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
CID 11258474
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
2-aminoethyl (Z)-hexadec-9-enoate
CID 175168836
2-aminoethyl hexadec-9-enoate
CID 57126191

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate?
The IUPAC name of 3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate (CID 143854640) is 3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate.
What is the SMILES notation for 3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate?
The canonical SMILES for 3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC.CCCCCCCC/C=C\CCCCCCCC(=O)OCCCOC(=O)CCC(=O)NCCSSCCNC(=O)C(N)CCCN.
What is the InChIKey of 3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate?
The InChIKey is ZXIODAXKQACJQJ-SACPWDGRSA-N. The full InChI is InChI=1S/C34H64N4O6S2.C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(40)43-26-18-27-44-33(41)22-21-31(39)37-24-28-45-46-29-25-38-34(42)30(36)19-17-23-35;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10,30H,2-8,11-29,35-36H2,1H3,(H,37,39)(H,38,42);10-11H,3-9,12-18H2,1-2H3/b10-9-;11-10-.
What are the key properties of 3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate?
3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate has a molecular weight of 985.54 g/mol, XLogP of 12.16, 48 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 143854640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).