2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid

C19H31N7O7 — CID 18305616

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
SMILESNCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H31N7O7/c20-6-2-1-3-12(21)17(30)26-14(7-11-8-22-10-24-11)18(31)23-9-15(27)25-13(19(32)33)4-5-16(28)29/h8,10,12-14H,1-7,9,20-21H2,(H,22,24)(H,23,31)(H,25,27)(H,26,30)(H,28,29)(H,32,33)
InChIKeyICUXJAFTQBZDMZ-UHFFFAOYSA-N
MW469.50 g/mol
LogP-2.56
Rot. Bonds16

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 18305616) has the molecular formula C19H31N7O7 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID18305616
Molecular FormulaC19H31N7O7
Molecular Weight469.50 g/mol
Exact Mass469.23
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
SMILESNCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H31N7O7/c20-6-2-1-3-12(21)17(30)26-14(7-11-8-22-10-24-11)18(31)23-9-15(27)25-13(19(32)33)4-5-16(28)29/h8,10,12-14H,1-7,9,20-21H2,(H,22,24)(H,23,31)(H,25,27)(H,26,30)(H,28,29)(H,32,33)
InChIKeyICUXJAFTQBZDMZ-UHFFFAOYSA-N
XLogP-2.56
TPSA242.62 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 5-2.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid (CID 18305616) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid is NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is ICUXJAFTQBZDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O7/c20-6-2-1-3-12(21)17(30)26-14(7-11-8-22-10-24-11)18(31)23-9-15(27)25-13(19(32)33)4-5-16(28)29/h8,10,12-14H,1-7,9,20-21H2,(H,22,24)(H,23,31)(H,25,27)(H,26,30)(H,28,29)(H,32,33).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 469.50 g/mol, XLogP of -2.56, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18305616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).