4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid

C42H80N6O7 — CID 20576105

IUPAC4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CN)C(=O)NC(CC(=O)O)C(N)=O
InChIInChI=1S/C42H80N6O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(49)45-33-36(42(55)48-35(32-43)41(54)47-34(40(44)53)31-39(51)52)46-38(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-36H,3-33,43H2,1-2H3,(H2,44,53)(H,45,49)(H,46,50)(H,47,54)(H,48,55)(H,51,52)
InChIKeyYDOJUNLOCMODNU-UHFFFAOYSA-N
MW781.14 g/mol
LogP6.44
Rot. Bonds39

About 4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid

4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 20576105) has the molecular formula C42H80N6O7 and a molecular weight of 781.14 g/mol. Its IUPAC name is 4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID20576105
Molecular FormulaC42H80N6O7
Molecular Weight781.14 g/mol
Exact Mass780.61
IUPAC Name4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CN)C(=O)NC(CC(=O)O)C(N)=O
InChIInChI=1S/C42H80N6O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(49)45-33-36(42(55)48-35(32-43)41(54)47-34(40(44)53)31-39(51)52)46-38(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-36H,3-33,43H2,1-2H3,(H2,44,53)(H,45,49)(H,46,50)(H,47,54)(H,48,55)(H,51,52)
InChIKeyYDOJUNLOCMODNU-UHFFFAOYSA-N
XLogP6.44
TPSA222.81 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.14
LogP ≤ 56.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide
CID 155518067
4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid
CID 177174952
N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356517
(2S)-2-(decanoylamino)butanediamide
CID 54547398
N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide
CID 59050919
N-[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexadecanamide
CID 73212161
N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]decanamide
CID 73212204
3-amino-2-(hexadecanoylamino)propanoic acid
CID 155315524
(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
CID 46865227
N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]tetradecanamide
CID 102528049
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid (CID 20576105) is 4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid is CCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CN)C(=O)NC(CC(=O)O)C(N)=O.
What is the InChIKey of 4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is YDOJUNLOCMODNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N6O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(49)45-33-36(42(55)48-35(32-43)41(54)47-34(40(44)53)31-39(51)52)46-38(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-36H,3-33,43H2,1-2H3,(H2,44,53)(H,45,49)(H,46,50)(H,47,54)(H,48,55)(H,51,52).
What are the key properties of 4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 781.14 g/mol, XLogP of 6.44, 39 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 20576105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).