2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole

C17H28N6O6 — CID 175213637

IUPAC2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole
SMILESC=CCc1ncc[nH]1.NC(N)=NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N4O6.C6H8N2/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17;1-2-3-6-7-4-5-8-6/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14);2,4-5H,1,3H2,(H,7,8)
InChIKeyHJXAHGIVAJQOFM-UHFFFAOYSA-N
MW412.45 g/mol
LogP-0.46
Rot. Bonds13

About 2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole

2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole (PubChem CID 175213637) has the molecular formula C17H28N6O6 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole.

Molecular Properties

Compound Name2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole
PubChem CID175213637
Molecular FormulaC17H28N6O6
Molecular Weight412.45 g/mol
Exact Mass412.21
IUPAC Name2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole
SMILESC=CCc1ncc[nH]1.NC(N)=NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N4O6.C6H8N2/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17;1-2-3-6-7-4-5-8-6/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14);2,4-5H,1,3H2,(H,7,8)
InChIKeyHJXAHGIVAJQOFM-UHFFFAOYSA-N
XLogP-0.46
TPSA217.01 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 5-0.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid
CID 90826145
2-methoxyacetic acid;2-prop-2-enyl-1H-imidazole
CID 174905493
5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen
CID 158215657
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18218691
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18487544
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18233081
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 145453572
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18485166
4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18218344
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18494787
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18745521

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole?
The IUPAC name of 2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole (CID 175213637) is 2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole.
What is the SMILES notation for 2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole?
The canonical SMILES for 2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole is C=CCc1ncc[nH]1.NC(N)=NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole?
The InChIKey is HJXAHGIVAJQOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O6.C6H8N2/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17;1-2-3-6-7-4-5-8-6/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14);2,4-5H,1,3H2,(H,7,8).
What are the key properties of 2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole?
2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole has a molecular weight of 412.45 g/mol, XLogP of -0.46, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole is sourced from PubChem (CID 175213637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).