18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C29H55N3O6 — CID 162681415

IUPAC18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESC[C@@H](N)CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C29H55N3O6/c1-24(30)18-16-17-23-31-26(33)22-21-25(29(37)38)32-27(34)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-28(35)36/h24-25H,2-23,30H2,1H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/t24-,25?/m1/s1
InChIKeyVZFNDIWBOBFJTF-IKOFQBKESA-N
MW541.77 g/mol
LogP5.30
Rot. Bonds27

About 18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 162681415) has the molecular formula C29H55N3O6 and a molecular weight of 541.77 g/mol. Its IUPAC name is 18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID162681415
Molecular FormulaC29H55N3O6
Molecular Weight541.77 g/mol
Exact Mass541.41
IUPAC Name18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESC[C@@H](N)CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C29H55N3O6/c1-24(30)18-16-17-23-31-26(33)22-21-25(29(37)38)32-27(34)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-28(35)36/h24-25H,2-23,30H2,1H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/t24-,25?/m1/s1
InChIKeyVZFNDIWBOBFJTF-IKOFQBKESA-N
XLogP5.30
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.77
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168992358
14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 134495517
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
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
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
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 167032951
18-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118071019
18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536
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
(2R)-2-(5-aminohexanoylamino)hexanedioic acid
CID 107835557

Frequently Asked Questions

What is the IUPAC name of 18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 162681415) is 18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is C[C@@H](N)CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is VZFNDIWBOBFJTF-IKOFQBKESA-N. The full InChI is InChI=1S/C29H55N3O6/c1-24(30)18-16-17-23-31-26(33)22-21-25(29(37)38)32-27(34)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-28(35)36/h24-25H,2-23,30H2,1H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/t24-,25?/m1/s1.
What are the key properties of 18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 541.77 g/mol, XLogP of 5.30, 27 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 162681415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).