4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

C31H43N5O7 — CID 59065064

IUPAC4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(N)=O
InChIInChI=1S/C31H43N5O7/c1-2-3-4-5-6-7-8-13-27(38)34-24(17-20-14-15-21-11-9-10-12-22(21)16-20)30(42)36-25(18-26(32)37)31(43)35-23(29(33)41)19-28(39)40/h9-12,14-16,23-25H,2-8,13,17-19H2,1H3,(H2,32,37)(H2,33,41)(H,34,38)(H,35,43)(H,36,42)(H,39,40)
InChIKeyJYHMBEKLYAOWLH-UHFFFAOYSA-N
MW597.71 g/mol
LogP1.81
Rot. Bonds20

About 4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 59065064) has the molecular formula C31H43N5O7 and a molecular weight of 597.71 g/mol. Its IUPAC name is 4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
PubChem CID59065064
Molecular FormulaC31H43N5O7
Molecular Weight597.71 g/mol
Exact Mass597.32
IUPAC Name4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(N)=O
InChIInChI=1S/C31H43N5O7/c1-2-3-4-5-6-7-8-13-27(38)34-24(17-20-14-15-21-11-9-10-12-22(21)16-20)30(42)36-25(18-26(32)37)31(43)35-23(29(33)41)19-28(39)40/h9-12,14-16,23-25H,2-8,13,17-19H2,1H3,(H2,32,37)(H2,33,41)(H,34,38)(H,35,43)(H,36,42)(H,39,40)
InChIKeyJYHMBEKLYAOWLH-UHFFFAOYSA-N
XLogP1.81
TPSA210.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 51.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
(2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 21158205
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexadecanamide
CID 46940649
(4S)-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 10555812
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 102214300
(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 10532096
4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 67564709

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 59065064) is 4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is CCCCCCCCCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(N)=O.
What is the InChIKey of 4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is JYHMBEKLYAOWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O7/c1-2-3-4-5-6-7-8-13-27(38)34-24(17-20-14-15-21-11-9-10-12-22(21)16-20)30(42)36-25(18-26(32)37)31(43)35-23(29(33)41)19-28(39)40/h9-12,14-16,23-25H,2-8,13,17-19H2,1H3,(H2,32,37)(H2,33,41)(H,34,38)(H,35,43)(H,36,42)(H,39,40).
What are the key properties of 4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 597.71 g/mol, XLogP of 1.81, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59065064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).