2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid

C21H41N5O5 — CID 18295223

IUPAC2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(C)CC
InChIInChI=1S/C21H41N5O5/c1-6-12(3)16(23)19(28)26-17(13(4)7-2)20(29)25-15(10-8-9-11-22)18(27)24-14(5)21(30)31/h12-17H,6-11,22-23H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)
InChIKeyKQQDUHSIYPVDFP-UHFFFAOYSA-N
MW443.59 g/mol
LogP0.09
Rot. Bonds15

About 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 18295223) has the molecular formula C21H41N5O5 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid
PubChem CID18295223
Molecular FormulaC21H41N5O5
Molecular Weight443.59 g/mol
Exact Mass443.31
IUPAC Name2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(C)CC
InChIInChI=1S/C21H41N5O5/c1-6-12(3)16(23)19(28)26-17(13(4)7-2)20(29)25-15(10-8-9-11-22)18(27)24-14(5)21(30)31/h12-17H,6-11,22-23H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)
InChIKeyKQQDUHSIYPVDFP-UHFFFAOYSA-N
XLogP0.09
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18237120
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18306836
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18501993
2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 22702297
4-amino-5-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266245
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18748921
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18296390
(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 134825847
(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 145458981
2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18296122
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18296023
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 11228623

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid (CID 18295223) is 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(C)CC.
What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is KQQDUHSIYPVDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O5/c1-6-12(3)16(23)19(28)26-17(13(4)7-2)20(29)25-15(10-8-9-11-22)18(27)24-14(5)21(30)31/h12-17H,6-11,22-23H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31).
What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid?
2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 443.59 g/mol, XLogP of 0.09, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 18295223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).