[(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate

C45H81N3O5 — CID 145219718

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(CNC(=O)CCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CNC[C@@H](C)OC
InChIInChI=1S/C45H81N3O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-53-45(51)42(48-44(50)40-46-38-41(3)52-4)39-47-43(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-42,46H,5-12,17-18,23-40H2,1-4H3,(H,47,49)(H,48,50)/b15-13-,16-14-,21-19-,22-20-/t41-,42?/m1/s1
InChIKeyJLIZJPFCROXSLB-ZUDVUKTASA-N
MW744.16 g/mol
LogP10.38
Rot. Bonds38

About [(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate

[(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate (PubChem CID 145219718) has the molecular formula C45H81N3O5 and a molecular weight of 744.16 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
PubChem CID145219718
Molecular FormulaC45H81N3O5
Molecular Weight744.16 g/mol
Exact Mass743.62
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(CNC(=O)CCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CNC[C@@H](C)OC
InChIInChI=1S/C45H81N3O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-53-45(51)42(48-44(50)40-46-38-41(3)52-4)39-47-43(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-42,46H,5-12,17-18,23-40H2,1-4H3,(H,47,49)(H,48,50)/b15-13-,16-14-,21-19-,22-20-/t41-,42?/m1/s1
InChIKeyJLIZJPFCROXSLB-ZUDVUKTASA-N
XLogP10.38
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.16
LogP ≤ 510.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium
CID 121434498
butyl 2,3-bis(octadecanoylamino)propanoate
CID 88849374
[(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate
CID 147729582
[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride
CID 160936240
5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid
CID 154049490
(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide
CID 135070978
methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
CID 126512520
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
tricosyl octadeca-9,12-dienoate
CID 162927514
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tetradecyl octadeca-9,12-dienoate
CID 54019508
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate (CID 145219718) is [(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(CNC(=O)CCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CNC[C@@H](C)OC.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate?
The InChIKey is JLIZJPFCROXSLB-ZUDVUKTASA-N. The full InChI is InChI=1S/C45H81N3O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-53-45(51)42(48-44(50)40-46-38-41(3)52-4)39-47-43(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-42,46H,5-12,17-18,23-40H2,1-4H3,(H,47,49)(H,48,50)/b15-13-,16-14-,21-19-,22-20-/t41-,42?/m1/s1.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate has a molecular weight of 744.16 g/mol, XLogP of 10.38, 38 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate is sourced from PubChem (CID 145219718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).