(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid

C44H80N4O10 — CID 102099724

IUPAC(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C44H80N4O10/c1-3-5-7-9-11-13-15-17-19-21-23-28-38(49)46-35(30-32-40(51)52)42(55)45-34-26-25-27-37(44(57)58)48-43(56)36(31-33-41(53)54)47-39(50)29-24-22-20-18-16-14-12-10-8-6-4-2/h35-37H,3-34H2,1-2H3,(H,45,55)(H,46,49)(H,47,50)(H,48,56)(H,51,52)(H,53,54)(H,57,58)/t35-,36-,37-/m0/s1
InChIKeyVFBYUNGNFBURJK-FSEITFBQSA-N
MW825.14 g/mol
LogP7.94
Rot. Bonds41

About (2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid

(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid (PubChem CID 102099724) has the molecular formula C44H80N4O10 and a molecular weight of 825.14 g/mol. Its IUPAC name is (2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
PubChem CID102099724
Molecular FormulaC44H80N4O10
Molecular Weight825.14 g/mol
Exact Mass824.59
IUPAC Name(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C44H80N4O10/c1-3-5-7-9-11-13-15-17-19-21-23-28-38(49)46-35(30-32-40(51)52)42(55)45-34-26-25-27-37(44(57)58)48-43(56)36(31-33-41(53)54)47-39(50)29-24-22-20-18-16-14-12-10-8-6-4-2/h35-37H,3-34H2,1-2H3,(H,45,55)(H,46,49)(H,47,50)(H,48,56)(H,51,52)(H,53,54)(H,57,58)/t35-,36-,37-/m0/s1
InChIKeyVFBYUNGNFBURJK-FSEITFBQSA-N
XLogP7.94
TPSA228.30 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.14
LogP ≤ 57.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
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
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid
CID 166081969
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid
CID 11998372
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid (CID 102099724) is (2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid is CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid?
The InChIKey is VFBYUNGNFBURJK-FSEITFBQSA-N. The full InChI is InChI=1S/C44H80N4O10/c1-3-5-7-9-11-13-15-17-19-21-23-28-38(49)46-35(30-32-40(51)52)42(55)45-34-26-25-27-37(44(57)58)48-43(56)36(31-33-41(53)54)47-39(50)29-24-22-20-18-16-14-12-10-8-6-4-2/h35-37H,3-34H2,1-2H3,(H,45,55)(H,46,49)(H,47,50)(H,48,56)(H,51,52)(H,53,54)(H,57,58)/t35-,36-,37-/m0/s1.
What are the key properties of (2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid?
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid has a molecular weight of 825.14 g/mol, XLogP of 7.94, 41 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid is sourced from PubChem (CID 102099724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).