18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid

C24H45IN2O5 — CID 138731438

IUPAC18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NI)C(=O)O
InChIInChI=1S/C24H45IN2O5/c25-27-21(24(31)32)17-15-16-20-26-22(28)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23(29)30/h21,27H,1-20H2,(H,26,28)(H,29,30)(H,31,32)/t21-/m0/s1
InChIKeyQLKOGALLQMNENS-NRFANRHFSA-N
MW568.54 g/mol
LogP5.99
Rot. Bonds24

About 18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid

18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid (PubChem CID 138731438) has the molecular formula C24H45IN2O5 and a molecular weight of 568.54 g/mol. Its IUPAC name is 18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid
PubChem CID138731438
Molecular FormulaC24H45IN2O5
Molecular Weight568.54 g/mol
Exact Mass568.24
IUPAC Name18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NI)C(=O)O
InChIInChI=1S/C24H45IN2O5/c25-27-21(24(31)32)17-15-16-20-26-22(28)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23(29)30/h21,27H,1-20H2,(H,26,28)(H,29,30)(H,31,32)/t21-/m0/s1
InChIKeyQLKOGALLQMNENS-NRFANRHFSA-N
XLogP5.99
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

20-[[(5S)-5-carboxy-5-hydrazinylpentyl]amino]-20-oxoicosanoic acid
CID 118266936
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138731302
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
CID 88929631
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946729
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
18-[[(1S)-1-carboxy-4-[[4-[[4-[[4-[[4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946667

Frequently Asked Questions

What is the IUPAC name of 18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid (CID 138731438) is 18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NI)C(=O)O.
What is the InChIKey of 18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid?
The InChIKey is QLKOGALLQMNENS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H45IN2O5/c25-27-21(24(31)32)17-15-16-20-26-22(28)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23(29)30/h21,27H,1-20H2,(H,26,28)(H,29,30)(H,31,32)/t21-/m0/s1.
What are the key properties of 18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid?
18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid has a molecular weight of 568.54 g/mol, XLogP of 5.99, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 138731438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).