2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid

C29H48N2O11 — CID 160504228

IUPAC2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid
SMILESCCCCCCCCCCCCCC(=O)NC(CC(=O)C[C@@H](CCOC=O)OC=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C29H48N2O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-26(35)30-25(28(38)31-24(29(39)40)14-15-27(36)37)19-22(34)18-23(42-21-33)16-17-41-20-32/h20-21,23-25H,2-19H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,39,40)/t23-,24?,25?/m1/s1
InChIKeyQSEIFBMXOFNLKV-CZUALIRWSA-N
MW600.71 g/mol
LogP3.06
Rot. Bonds29

About 2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid

2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid (PubChem CID 160504228) has the molecular formula C29H48N2O11 and a molecular weight of 600.71 g/mol. Its IUPAC name is 2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid
PubChem CID160504228
Molecular FormulaC29H48N2O11
Molecular Weight600.71 g/mol
Exact Mass600.33
IUPAC Name2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid
SMILESCCCCCCCCCCCCCC(=O)NC(CC(=O)C[C@@H](CCOC=O)OC=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C29H48N2O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-26(35)30-25(28(38)31-24(29(39)40)14-15-27(36)37)19-22(34)18-23(42-21-33)16-17-41-20-32/h20-21,23-25H,2-19H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,39,40)/t23-,24?,25?/m1/s1
InChIKeyQSEIFBMXOFNLKV-CZUALIRWSA-N
XLogP3.06
TPSA202.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 89403948
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid (CID 160504228) is 2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid is CCCCCCCCCCCCCC(=O)NC(CC(=O)C[C@@H](CCOC=O)OC=O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid?
The InChIKey is QSEIFBMXOFNLKV-CZUALIRWSA-N. The full InChI is InChI=1S/C29H48N2O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-26(35)30-25(28(38)31-24(29(39)40)14-15-27(36)37)19-22(34)18-23(42-21-33)16-17-41-20-32/h20-21,23-25H,2-19H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,39,40)/t23-,24?,25?/m1/s1.
What are the key properties of 2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid?
2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid has a molecular weight of 600.71 g/mol, XLogP of 3.06, 29 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid is sourced from PubChem (CID 160504228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).