20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid

C34H60N2O6 — CID 58502921

IUPAC20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid
SMILESC=CCCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C34H60N2O6/c1-2-3-20-30(34(41)42)36-33(40)29-25-23-28(24-26-29)27-35-31(37)21-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22-32(38)39/h2,28-30H,1,3-27H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)
InChIKeyHRHTVAXRQSEGAE-UHFFFAOYSA-N
MW592.86 g/mol
LogP7.55
Rot. Bonds27

About 20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid

20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid (PubChem CID 58502921) has the molecular formula C34H60N2O6 and a molecular weight of 592.86 g/mol. Its IUPAC name is 20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid
PubChem CID58502921
Molecular FormulaC34H60N2O6
Molecular Weight592.86 g/mol
Exact Mass592.45
IUPAC Name20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid
SMILESC=CCCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C34H60N2O6/c1-2-3-20-30(34(41)42)36-33(40)29-25-23-28(24-26-29)27-35-31(37)21-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22-32(38)39/h2,28-30H,1,3-27H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)
InChIKeyHRHTVAXRQSEGAE-UHFFFAOYSA-N
XLogP7.55
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid with MolForge

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Related Compounds

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CID 52922067
N-oleoyl isoleucine
CID 52922065
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CID 135240011
N-Undec-10-enoyl-L-leucine
CID 10542049
4-Methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid
CID 72996889
3-Methyl-2-(octadec-9-enoylamino)pentanoic acid
CID 75955258
4-Methyl-2-(octadec-9-enoylamino)pentanoic acid
CID 75955260
N-linoleoyl leucine
CID 89824815
(2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid
CID 102584102
N-linolenoyl-l-leucine
CID 129866483
N-(alpha-linolenoyl)-l-isoleucine
CID 162344953
N-(1-oxo-9-octadecenyl)-leucine
CID 164519603

Frequently Asked Questions

What is the IUPAC name of 20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid?
The IUPAC name of 20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid (CID 58502921) is 20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid is C=CCCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.
What is the InChIKey of 20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid?
The InChIKey is HRHTVAXRQSEGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2O6/c1-2-3-20-30(34(41)42)36-33(40)29-25-23-28(24-26-29)27-35-31(37)21-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22-32(38)39/h2,28-30H,1,3-27H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42).
What are the key properties of 20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid?
20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid has a molecular weight of 592.86 g/mol, XLogP of 7.55, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[4-(1-carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 58502921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).