[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium

C20H36N5O5+ — CID 145243961

IUPAC[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C20H35N5O5/c1-6-30-20(29)16(8-7-14(26)11-23-22)24-19(28)17(10-13(4)5)25-18(27)15(21)9-12(2)3/h11-13,15-17,22H,6-10,21H2,1-5H3,(H-,24,25,27,28)/p+1/t15-,16-,17-/m0/s1
InChIKeyJDFYRDJHFHCOJY-ULQDDVLXSA-O
MW426.54 g/mol
LogP0.60
Rot. Bonds14

About [(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium

[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium (PubChem CID 145243961) has the molecular formula C20H36N5O5+ and a molecular weight of 426.54 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium.

Molecular Properties

Compound Name[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
PubChem CID145243961
Molecular FormulaC20H36N5O5+
Molecular Weight426.54 g/mol
Exact Mass426.27
IUPAC Name[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C20H35N5O5/c1-6-30-20(29)16(8-7-14(26)11-23-22)24-19(28)17(10-13(4)5)25-18(27)15(21)9-12(2)3/h11-13,15-17,22H,6-10,21H2,1-5H3,(H-,24,25,27,28)/p+1/t15-,16-,17-/m0/s1
InChIKeyJDFYRDJHFHCOJY-ULQDDVLXSA-O
XLogP0.60
TPSA165.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium with MolForge

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Related Compounds

ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate
CID 135301381
(E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium
CID 170532599
[(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
CID 145243992
(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium
CID 170532485
ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate
CID 170532510
(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium
CID 170532398
(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 139248299
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 7282367
(E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 170532531
ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
CID 101102878
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22705034
5-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22706541

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium?
The IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium (CID 145243961) is [(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium.
What is the SMILES notation for [(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium?
The canonical SMILES for [(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium is CCOC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of [(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium?
The InChIKey is JDFYRDJHFHCOJY-ULQDDVLXSA-O. The full InChI is InChI=1S/C20H35N5O5/c1-6-30-20(29)16(8-7-14(26)11-23-22)24-19(28)17(10-13(4)5)25-18(27)15(21)9-12(2)3/h11-13,15-17,22H,6-10,21H2,1-5H3,(H-,24,25,27,28)/p+1/t15-,16-,17-/m0/s1.
What are the key properties of [(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium?
[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium has a molecular weight of 426.54 g/mol, XLogP of 0.60, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium is sourced from PubChem (CID 145243961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).