2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid

C23H45N5O5 — CID 18310031

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCCCN)C(C)C)C(C)CC)C(=O)O
InChIInChI=1S/C23H45N5O5/c1-7-14(5)18(22(31)28-19(23(32)33)15(6)8-2)27-21(30)17(13(3)4)26-20(29)16(25)11-9-10-12-24/h13-19H,7-12,24-25H2,1-6H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33)
InChIKeySQIVOMFOJCQZPR-UHFFFAOYSA-N
MW471.64 g/mol
LogP0.73
Rot. Bonds16

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18310031) has the molecular formula C23H45N5O5 and a molecular weight of 471.64 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
PubChem CID18310031
Molecular FormulaC23H45N5O5
Molecular Weight471.64 g/mol
Exact Mass471.34
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCCCN)C(C)C)C(C)CC)C(=O)O
InChIInChI=1S/C23H45N5O5/c1-7-14(5)18(22(31)28-19(23(32)33)15(6)8-2)27-21(30)17(13(3)4)26-20(29)16(25)11-9-10-12-24/h13-19H,7-12,24-25H2,1-6H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33)
InChIKeySQIVOMFOJCQZPR-UHFFFAOYSA-N
XLogP0.73
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 50.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 100934427
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18310022
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18308973
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18306257
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18306087
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18306078
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18306455
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 86308211
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 54521285
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18306052
(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 51002408
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 145456768

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (CID 18310031) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCCCN)C(C)C)C(C)CC)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is SQIVOMFOJCQZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N5O5/c1-7-14(5)18(22(31)28-19(23(32)33)15(6)8-2)27-21(30)17(13(3)4)26-20(29)16(25)11-9-10-12-24/h13-19H,7-12,24-25H2,1-6H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 471.64 g/mol, XLogP of 0.73, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18310031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).