2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

C20H38N6O6 — CID 18237070

IUPAC2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C20H38N6O6/c1-11(2)10-15(20(31)32)26-19(30)14(7-8-16(23)27)25-18(29)13(6-4-5-9-21)24-17(28)12(3)22/h11-15H,4-10,21-22H2,1-3H3,(H2,23,27)(H,24,28)(H,25,29)(H,26,30)(H,31,32)
InChIKeyNXHGWUKUYHHKIJ-UHFFFAOYSA-N
MW458.56 g/mol
LogP-1.69
Rot. Bonds16

About 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (PubChem CID 18237070) has the molecular formula C20H38N6O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
PubChem CID18237070
Molecular FormulaC20H38N6O6
Molecular Weight458.56 g/mol
Exact Mass458.29
IUPAC Name2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C20H38N6O6/c1-11(2)10-15(20(31)32)26-19(30)14(7-8-16(23)27)25-18(29)13(6-4-5-9-21)24-17(28)12(3)22/h11-15H,4-10,21-22H2,1-3H3,(H2,23,27)(H,24,28)(H,25,29)(H,26,30)(H,31,32)
InChIKeyNXHGWUKUYHHKIJ-UHFFFAOYSA-N
XLogP-1.69
TPSA219.73 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 5-1.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18236775
(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 175744630
2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18741634
(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 154573239
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 175888743
5-amino-2-[[5-amino-2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18298869
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18236770
6-amino-2-[[5-amino-2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18298874
(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 71445994
6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 18235018
6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18235038
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11693245

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (CID 18237070) is 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is NXHGWUKUYHHKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O6/c1-11(2)10-15(20(31)32)26-19(30)14(7-8-16(23)27)25-18(29)13(6-4-5-9-21)24-17(28)12(3)22/h11-15H,4-10,21-22H2,1-3H3,(H2,23,27)(H,24,28)(H,25,29)(H,26,30)(H,31,32).
What are the key properties of 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 458.56 g/mol, XLogP of -1.69, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18237070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).