[(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C54H102N6O8 — CID 88559616

IUPAC[(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)C(CCCNC(=O)C(N)CCCN)NC(=O)C(N)CCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H102N6O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-50(61)66-44-46(68-51(62)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-67-54(65)49(60-53(64)48(58)37-34-42-56)38-35-43-59-52(63)47(57)36-33-41-55/h17-20,46-49H,3-16,21-45,55-58H2,1-2H3,(H,59,63)(H,60,64)/b19-17-,20-18-/t46-,47?,48?,49?/m0/s1
InChIKeyXAAKZSKVTFWEED-CHFUYXOCSA-N
MW963.44 g/mol
LogP9.57
Rot. Bonds49

About [(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 88559616) has the molecular formula C54H102N6O8 and a molecular weight of 963.44 g/mol. Its IUPAC name is [(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID88559616
Molecular FormulaC54H102N6O8
Molecular Weight963.44 g/mol
Exact Mass962.78
IUPAC Name[(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)C(CCCNC(=O)C(N)CCCN)NC(=O)C(N)CCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H102N6O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-50(61)66-44-46(68-51(62)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-67-54(65)49(60-53(64)48(58)37-34-42-56)38-35-43-59-52(63)47(57)36-33-41-55/h17-20,46-49H,3-16,21-45,55-58H2,1-2H3,(H,59,63)(H,60,64)/b19-17-,20-18-/t46-,47?,48?,49?/m0/s1
InChIKeyXAAKZSKVTFWEED-CHFUYXOCSA-N
XLogP9.57
TPSA241.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds49
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500963.44
LogP ≤ 59.57
H-Bond Donors ≤ 56
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
CID 74763885
[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate
CID 165317824
[2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate
CID 138183020
[2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate
CID 165279643
[2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate
CID 138219506
[2-[(Z)-nonadec-9-enoyl]oxy-3-octanoyloxypropyl] heptatriacontanoate
CID 164510124
[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate
CID 131755188
[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate
CID 165335145
[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 134777409
[3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] triacontanoate
CID 165244408
[3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131762317
[2-heptadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-henicos-11-enoate
CID 165242612

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 88559616) is [(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)C(CCCNC(=O)C(N)CCCN)NC(=O)C(N)CCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is XAAKZSKVTFWEED-CHFUYXOCSA-N. The full InChI is InChI=1S/C54H102N6O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-50(61)66-44-46(68-51(62)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-67-54(65)49(60-53(64)48(58)37-34-42-56)38-35-43-59-52(63)47(57)36-33-41-55/h17-20,46-49H,3-16,21-45,55-58H2,1-2H3,(H,59,63)(H,60,64)/b19-17-,20-18-/t46-,47?,48?,49?/m0/s1.
What are the key properties of [(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 963.44 g/mol, XLogP of 9.57, 49 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2,5-bis(2,5-diaminopentanoylamino)pentanoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 88559616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).