2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid

C34H48N2O6S — CID 158420761

IUPAC2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(OC)C(=O)CCCNC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C34H48N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-43-33(42-2)31(38)22-21-25-35-34(41)36-28-23-24-30(37)29(27-28)32(39)40/h4-5,7-8,10-11,13-14,16-17,23-24,27,33,37H,3,6,9,12,15,18-22,25-26H2,1-2H3,(H,39,40)(H2,35,36,41)/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyHALQASVRVOCQDY-JEBPEJKESA-N
MW612.83 g/mol
LogP8.19
Rot. Bonds23

About 2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid

2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid (PubChem CID 158420761) has the molecular formula C34H48N2O6S and a molecular weight of 612.83 g/mol. Its IUPAC name is 2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid
PubChem CID158420761
Molecular FormulaC34H48N2O6S
Molecular Weight612.83 g/mol
Exact Mass612.32
IUPAC Name2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(OC)C(=O)CCCNC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C34H48N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-43-33(42-2)31(38)22-21-25-35-34(41)36-28-23-24-30(37)29(27-28)32(39)40/h4-5,7-8,10-11,13-14,16-17,23-24,27,33,37H,3,6,9,12,15,18-22,25-26H2,1-2H3,(H,39,40)(H2,35,36,41)/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyHALQASVRVOCQDY-JEBPEJKESA-N
XLogP8.19
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.83
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid
CID 53339672
2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid
CID 75057952
2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid
CID 77473804
5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid
CID 44626050
5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid
CID 160803188
2-hydroxy-5-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]benzoic acid
CID 70436521
2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid
CID 71257105
2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid
CID 70437869
5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid
CID 71256807
2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid
CID 115521245
5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid
CID 59193256
2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
CID 106222968

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid (CID 158420761) is 2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(OC)C(=O)CCCNC(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid?
The InChIKey is HALQASVRVOCQDY-JEBPEJKESA-N. The full InChI is InChI=1S/C34H48N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-43-33(42-2)31(38)22-21-25-35-34(41)36-28-23-24-30(37)29(27-28)32(39)40/h4-5,7-8,10-11,13-14,16-17,23-24,27,33,37H,3,6,9,12,15,18-22,25-26H2,1-2H3,(H,39,40)(H2,35,36,41)/b5-4-,8-7-,11-10-,14-13-,17-16-.
What are the key properties of 2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid?
2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid has a molecular weight of 612.83 g/mol, XLogP of 8.19, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 158420761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).