4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid

C16H30N6O6 — CID 18232804

IUPAC4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H30N6O6/c1-8(18)13(24)20-9(2)14(25)21-10(5-3-4-6-17)15(26)22-11(16(27)28)7-12(19)23/h8-11H,3-7,17-18H2,1-2H3,(H2,19,23)(H,20,24)(H,21,25)(H,22,26)(H,27,28)
InChIKeyKUHRIMLUOKIPRW-UHFFFAOYSA-N
MW402.45 g/mol
LogP-3.10
Rot. Bonds13

About 4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 18232804) has the molecular formula C16H30N6O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID18232804
Molecular FormulaC16H30N6O6
Molecular Weight402.45 g/mol
Exact Mass402.22
IUPAC Name4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H30N6O6/c1-8(18)13(24)20-9(2)14(25)21-10(5-3-4-6-17)15(26)22-11(16(27)28)7-12(19)23/h8-11H,3-7,17-18H2,1-2H3,(H2,19,23)(H,20,24)(H,21,25)(H,22,26)(H,27,28)
InChIKeyKUHRIMLUOKIPRW-UHFFFAOYSA-N
XLogP-3.10
TPSA219.73 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 5-3.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 175735928
2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid
CID 18236945
6-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]hexanoic acid
CID 18232813
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 134824866
6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 18233426
6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid
CID 18218297
(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
4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18749492
2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18236995
6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 18235018
4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18234969
6-amino-2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid
CID 18246558

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid (CID 18232804) is 4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid is CC(N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is KUHRIMLUOKIPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O6/c1-8(18)13(24)20-9(2)14(25)21-10(5-3-4-6-17)15(26)22-11(16(27)28)7-12(19)23/h8-11H,3-7,17-18H2,1-2H3,(H2,19,23)(H,20,24)(H,21,25)(H,22,26)(H,27,28).
What are the key properties of 4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 402.45 g/mol, XLogP of -3.10, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18232804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).