2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C18H31N7O5 — CID 18302334

IUPAC2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H31N7O5/c1-10(24-17(28)13(20)5-3-4-6-19)15(26)23-11(2)16(27)25-14(18(29)30)7-12-8-21-9-22-12/h8-11,13-14H,3-7,19-20H2,1-2H3,(H,21,22)(H,23,26)(H,24,28)(H,25,27)(H,29,30)
InChIKeyWQGBPOZXVRPXAN-UHFFFAOYSA-N
MW425.49 g/mol
LogP-2.01
Rot. Bonds13

About 2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18302334) has the molecular formula C18H31N7O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18302334
Molecular FormulaC18H31N7O5
Molecular Weight425.49 g/mol
Exact Mass425.24
IUPAC Name2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H31N7O5/c1-10(24-17(28)13(20)5-3-4-6-19)15(26)23-11(2)16(27)25-14(18(29)30)7-12-8-21-9-22-12/h8-11,13-14H,3-7,19-20H2,1-2H3,(H,21,22)(H,23,26)(H,24,28)(H,25,27)(H,29,30)
InChIKeyWQGBPOZXVRPXAN-UHFFFAOYSA-N
XLogP-2.01
TPSA205.32 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 5-2.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18306671
2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18305879
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18302498
5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18302491
2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18310468
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18306473
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18302354
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175984495
4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303570
2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18222406
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262470
3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18306729

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18302334) is 2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is CC(NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is WQGBPOZXVRPXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O5/c1-10(24-17(28)13(20)5-3-4-6-19)15(26)23-11(2)16(27)25-14(18(29)30)7-12-8-21-9-22-12/h8-11,13-14H,3-7,19-20H2,1-2H3,(H,21,22)(H,23,26)(H,24,28)(H,25,27)(H,29,30).
What are the key properties of 2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 425.49 g/mol, XLogP of -2.01, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18302334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).