18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C34H60N4O10 — CID 153337469

IUPAC18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESNCCCCC(NC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NC(CCC=O)C(=O)O
InChIInChI=1S/C34H60N4O10/c35-24-16-15-18-26(32(44)38-27(33(45)46)19-17-25-39)36-30(41)23-22-28(34(47)48)37-29(40)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-31(42)43/h25-28H,1-24,35H2,(H,36,41)(H,37,40)(H,38,44)(H,42,43)(H,45,46)(H,47,48)
InChIKeyUQODJYPEOXRIIF-UHFFFAOYSA-N
MW684.87 g/mol
LogP3.82
Rot. Bonds33

About 18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 153337469) has the molecular formula C34H60N4O10 and a molecular weight of 684.87 g/mol. Its IUPAC name is 18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID153337469
Molecular FormulaC34H60N4O10
Molecular Weight684.87 g/mol
Exact Mass684.43
IUPAC Name18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESNCCCCC(NC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NC(CCC=O)C(=O)O
InChIInChI=1S/C34H60N4O10/c35-24-16-15-18-26(32(44)38-27(33(45)46)19-17-25-39)36-30(41)23-22-28(34(47)48)37-29(40)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-31(42)43/h25-28H,1-24,35H2,(H,36,41)(H,37,40)(H,38,44)(H,42,43)(H,45,46)(H,47,48)
InChIKeyUQODJYPEOXRIIF-UHFFFAOYSA-N
XLogP3.82
TPSA242.29 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 53.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
20-[[(1S)-4-[[(1S)-4-[[(1S)-4-[[(1S)-4-[2-[(1S)-5-amino-1-carboxypentyl]hydrazinyl]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 87646960
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18489136
6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18237051
2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid
CID 18489077
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-(octadecanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175795913

Frequently Asked Questions

What is the IUPAC name of 18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 153337469) is 18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is NCCCCC(NC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NC(CCC=O)C(=O)O.
What is the InChIKey of 18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is UQODJYPEOXRIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N4O10/c35-24-16-15-18-26(32(44)38-27(33(45)46)19-17-25-39)36-30(41)23-22-28(34(47)48)37-29(40)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-31(42)43/h25-28H,1-24,35H2,(H,36,41)(H,37,40)(H,38,44)(H,42,43)(H,45,46)(H,47,48).
What are the key properties of 18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 684.87 g/mol, XLogP of 3.82, 33 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 153337469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).