5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid

C20H35N3O6 — CID 23393704

IUPAC5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid
SMILESCC(=O)C(CC(C)C)NC(=O)C(=O)C(CCCCN)NC(=O)C(C)CCC(=O)O
InChIInChI=1S/C20H35N3O6/c1-12(2)11-16(14(4)24)23-20(29)18(27)15(7-5-6-10-21)22-19(28)13(3)8-9-17(25)26/h12-13,15-16H,5-11,21H2,1-4H3,(H,22,28)(H,23,29)(H,25,26)
InChIKeyWJYNABAZMDQLHB-UHFFFAOYSA-N
MW413.52 g/mol
LogP0.79
Rot. Bonds15

About 5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid

5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid (PubChem CID 23393704) has the molecular formula C20H35N3O6 and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid
PubChem CID23393704
Molecular FormulaC20H35N3O6
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Name5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid
SMILESCC(=O)C(CC(C)C)NC(=O)C(=O)C(CCCCN)NC(=O)C(C)CCC(=O)O
InChIInChI=1S/C20H35N3O6/c1-12(2)11-16(14(4)24)23-20(29)18(27)15(7-5-6-10-21)22-19(28)13(3)8-9-17(25)26/h12-13,15-16H,5-11,21H2,1-4H3,(H,22,28)(H,23,29)(H,25,26)
InChIKeyWJYNABAZMDQLHB-UHFFFAOYSA-N
XLogP0.79
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid
CID 170261624
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18306770
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18236770
2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 22697101
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 134825535
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 155566364
5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid
CID 170732658
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 22696803
(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 175926003
(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 175971135
6-amino-2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 22696823
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18749694

Frequently Asked Questions

What is the IUPAC name of 5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid (CID 23393704) is 5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid is CC(=O)C(CC(C)C)NC(=O)C(=O)C(CCCCN)NC(=O)C(C)CCC(=O)O.
What is the InChIKey of 5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid?
The InChIKey is WJYNABAZMDQLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O6/c1-12(2)11-16(14(4)24)23-20(29)18(27)15(7-5-6-10-21)22-19(28)13(3)8-9-17(25)26/h12-13,15-16H,5-11,21H2,1-4H3,(H,22,28)(H,23,29)(H,25,26).
What are the key properties of 5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid?
5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid has a molecular weight of 413.52 g/mol, XLogP of 0.79, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 23393704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).