18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C32H57N3O8 — CID 138721343

IUPAC18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESCC(=O)CCCNC(=O)CCC(NC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C32H57N3O8/c1-26(36)18-16-24-34-29(38)23-22-27(32(42)43)35-30(39)20-17-25-33-28(37)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-31(40)41/h27H,2-25H2,1H3,(H,33,37)(H,34,38)(H,35,39)(H,40,41)(H,42,43)
InChIKeyUSHSEOBSVHZOQT-UHFFFAOYSA-N
MW611.82 g/mol
LogP5.04
Rot. Bonds30

About 18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 138721343) has the molecular formula C32H57N3O8 and a molecular weight of 611.82 g/mol. Its IUPAC name is 18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID138721343
Molecular FormulaC32H57N3O8
Molecular Weight611.82 g/mol
Exact Mass611.41
IUPAC Name18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESCC(=O)CCCNC(=O)CCC(NC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C32H57N3O8/c1-26(36)18-16-24-34-29(38)23-22-27(32(42)43)35-30(39)20-17-25-33-28(37)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-31(40)41/h27H,2-25H2,1H3,(H,33,37)(H,34,38)(H,35,39)(H,40,41)(H,42,43)
InChIKeyUSHSEOBSVHZOQT-UHFFFAOYSA-N
XLogP5.04
TPSA178.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
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
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-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536
18-[[1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 118267227
16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid
CID 123888203
18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 88946767
20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
CID 129288276
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
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-[[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-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 138721343) is 18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is CC(=O)CCCNC(=O)CCC(NC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is USHSEOBSVHZOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N3O8/c1-26(36)18-16-24-34-29(38)23-22-27(32(42)43)35-30(39)20-17-25-33-28(37)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-31(40)41/h27H,2-25H2,1H3,(H,33,37)(H,34,38)(H,35,39)(H,40,41)(H,42,43).
What are the key properties of 18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 611.82 g/mol, XLogP of 5.04, 30 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 138721343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).