3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid

C40H72N2O3 — CID 174259171

IUPAC3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C=C\CCCCC)NC(=O)NCCC(=O)O
InChIInChI=1S/C40H72N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(42-40(45)41-37-36-39(43)44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,16-19,38H,3-10,15,20-37H2,1-2H3,(H,43,44)(H2,41,42,45)/b13-11-,14-12+,18-16-,19-17-
InChIKeyVQNMTSPNJRZNFU-SIGNWNTQSA-N
MW629.03 g/mol
LogP12.15
Rot. Bonds33

About 3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid

3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid (PubChem CID 174259171) has the molecular formula C40H72N2O3 and a molecular weight of 629.03 g/mol. Its IUPAC name is 3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid
PubChem CID174259171
Molecular FormulaC40H72N2O3
Molecular Weight629.03 g/mol
Exact Mass628.55
IUPAC Name3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C=C\CCCCC)NC(=O)NCCC(=O)O
InChIInChI=1S/C40H72N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(42-40(45)41-37-36-39(43)44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,16-19,38H,3-10,15,20-37H2,1-2H3,(H,43,44)(H2,41,42,45)/b13-11-,14-12+,18-16-,19-17-
InChIKeyVQNMTSPNJRZNFU-SIGNWNTQSA-N
XLogP12.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.03
LogP ≤ 512.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
CID 138524490
3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020663
3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid
CID 163200172
(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid
CID 5312496
octadeca-6,9,11-trienoic acid
CID 85068576
octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)
CID 161443893
docosa-4,8,10,13,16-pentaenoic acid
CID 91036975
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
CID 10591671
triaconta-18,21-dienoic acid
CID 169276961

Frequently Asked Questions

What is the IUPAC name of 3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid (CID 174259171) is 3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C=C\CCCCC)NC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid?
The InChIKey is VQNMTSPNJRZNFU-SIGNWNTQSA-N. The full InChI is InChI=1S/C40H72N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(42-40(45)41-37-36-39(43)44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,16-19,38H,3-10,15,20-37H2,1-2H3,(H,43,44)(H2,41,42,45)/b13-11-,14-12+,18-16-,19-17-.
What are the key properties of 3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid?
3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid has a molecular weight of 629.03 g/mol, XLogP of 12.15, 33 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 174259171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).