20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid

C32H56N2O9 — CID 129288276

IUPAC20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
SMILESCC(=O)CC[C@H](NC(=O)CCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C32H56N2O9/c1-25(35)23-24-27(32(42)43)34-29(37)21-18-19-26(31(40)41)33-28(36)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-30(38)39/h26-27H,2-24H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H,40,41)(H,42,43)/t26-,27-/m0/s1
InChIKeyWMRUSPGFRNLPTH-SVBPBHIXSA-N
MW612.81 g/mol
LogP5.77
Rot. Bonds30

About 20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid

20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid (PubChem CID 129288276) has the molecular formula C32H56N2O9 and a molecular weight of 612.81 g/mol. Its IUPAC name is 20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
PubChem CID129288276
Molecular FormulaC32H56N2O9
Molecular Weight612.81 g/mol
Exact Mass612.40
IUPAC Name20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
SMILESCC(=O)CC[C@H](NC(=O)CCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C32H56N2O9/c1-25(35)23-24-27(32(42)43)34-29(37)21-18-19-26(31(40)41)33-28(36)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-30(38)39/h26-27H,2-24H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H,40,41)(H,42,43)/t26-,27-/m0/s1
InChIKeyWMRUSPGFRNLPTH-SVBPBHIXSA-N
XLogP5.77
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid with MolForge

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Launch Full Analysis

Related Compounds

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid
CID 123283785
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 89470049
2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
CID 134130455
16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid
CID 123888203
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149

Frequently Asked Questions

What is the IUPAC name of 20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid?
The IUPAC name of 20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid (CID 129288276) is 20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid is CC(=O)CC[C@H](NC(=O)CCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid?
The InChIKey is WMRUSPGFRNLPTH-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H56N2O9/c1-25(35)23-24-27(32(42)43)34-29(37)21-18-19-26(31(40)41)33-28(36)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-30(38)39/h26-27H,2-24H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H,40,41)(H,42,43)/t26-,27-/m0/s1.
What are the key properties of 20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid?
20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid has a molecular weight of 612.81 g/mol, XLogP of 5.77, 30 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 129288276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).