[(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate

C29H45NO3 — CID 53387584

IUPAC[(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate
SMILESC#CCCCC(=O)OC[C@@H](C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C29H45NO3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24-28(31)30-27(3)26-33-29(32)25-22-7-5-2/h2,10-11,13-14,16-17,19-20,27H,4,6-9,12,15,18,21-26H2,1,3H3,(H,30,31)/b11-10-,14-13-,17-16-,20-19-/t27-/m1/s1
InChIKeyCMNGMIJTLSOYJY-YNBBOVHRSA-N
MW455.68 g/mol
LogP6.98
Rot. Bonds20

About [(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate

[(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate (PubChem CID 53387584) has the molecular formula C29H45NO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is [(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate.

Molecular Properties

Compound Name[(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate
PubChem CID53387584
Molecular FormulaC29H45NO3
Molecular Weight455.68 g/mol
Exact Mass455.34
IUPAC Name[(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate
SMILESC#CCCCC(=O)OC[C@@H](C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C29H45NO3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24-28(31)30-27(3)26-33-29(32)25-22-7-5-2/h2,10-11,13-14,16-17,19-20,27H,4,6-9,12,15,18,21-26H2,1,3H3,(H,30,31)/b11-10-,14-13-,17-16-,20-19-/t27-/m1/s1
InChIKeyCMNGMIJTLSOYJY-YNBBOVHRSA-N
XLogP6.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.68
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate?
The IUPAC name of [(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate (CID 53387584) is [(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate.
What is the SMILES notation for [(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate?
The canonical SMILES for [(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate is C#CCCCC(=O)OC[C@@H](C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.
What is the InChIKey of [(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate?
The InChIKey is CMNGMIJTLSOYJY-YNBBOVHRSA-N. The full InChI is InChI=1S/C29H45NO3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24-28(31)30-27(3)26-33-29(32)25-22-7-5-2/h2,10-11,13-14,16-17,19-20,27H,4,6-9,12,15,18,21-26H2,1,3H3,(H,30,31)/b11-10-,14-13-,17-16-,20-19-/t27-/m1/s1.
What are the key properties of [(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate?
[(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate has a molecular weight of 455.68 g/mol, XLogP of 6.98, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propyl] hex-5-ynoate is sourced from PubChem (CID 53387584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).