(2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid

C20H28N4O6 — CID 161284454

IUPAC(2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid
SMILESCCC[C@@H](CC(=O)[C@H](C)NC(=O)Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C20H28N4O6/c1-3-4-14(19(28)24-15(20(29)30)11-17(21)26)10-16(25)12(2)23-18(27)9-13-5-7-22-8-6-13/h5-8,12,14-15H,3-4,9-11H2,1-2H3,(H2,21,26)(H,23,27)(H,24,28)(H,29,30)/t12-,14-,15-/m0/s1
InChIKeyVFNHXBDEABFCAM-QEJZJMRPSA-N
MW420.47 g/mol
LogP-0.05
Rot. Bonds13

About (2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid

(2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid (PubChem CID 161284454) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid
PubChem CID161284454
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Name(2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid
SMILESCCC[C@@H](CC(=O)[C@H](C)NC(=O)Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C20H28N4O6/c1-3-4-14(19(28)24-15(20(29)30)11-17(21)26)10-16(25)12(2)23-18(27)9-13-5-7-22-8-6-13/h5-8,12,14-15H,3-4,9-11H2,1-2H3,(H2,21,26)(H,23,27)(H,24,28)(H,29,30)/t12-,14-,15-/m0/s1
InChIKeyVFNHXBDEABFCAM-QEJZJMRPSA-N
XLogP-0.05
TPSA168.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide
CID 158338551
(2S)-4-amino-4-oxo-2-[[(2R)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 130454143
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 135133984
(2R)-4-amino-2-(2-methylpentanoylamino)-4-oxobutanoic acid
CID 107821489
(2S)-4-amino-2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 61141581
2-[[4-amino-4-oxo-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoic acid
CID 146381982
4-amino-2-[[(2R)-2-aminopentanoyl]amino]-4-oxobutanoic acid
CID 103868880
(2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
CID 158301814
2-(2-propylpentanoylamino)butanedioic acid
CID 82985290
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-pyridin-4-ylpropanoic acid
CID 91438013
(2R)-4-amino-4-oxo-2-[[2-(1H-pyrazol-5-yl)acetyl]amino]butanoic acid
CID 107821081
5-methoxy-2-[(2-pyridin-4-ylacetyl)amino]pentanoic acid
CID 81076913

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid (CID 161284454) is (2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid is CCC[C@@H](CC(=O)[C@H](C)NC(=O)Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid?
The InChIKey is VFNHXBDEABFCAM-QEJZJMRPSA-N. The full InChI is InChI=1S/C20H28N4O6/c1-3-4-14(19(28)24-15(20(29)30)11-17(21)26)10-16(25)12(2)23-18(27)9-13-5-7-22-8-6-13/h5-8,12,14-15H,3-4,9-11H2,1-2H3,(H2,21,26)(H,23,27)(H,24,28)(H,29,30)/t12-,14-,15-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid?
(2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid has a molecular weight of 420.47 g/mol, XLogP of -0.05, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid is sourced from PubChem (CID 161284454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).