3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid

C16H27N5O4 — CID 142054475

IUPAC3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1
InChIInChI=1S/C16H27N5O4/c22-13(2-1-6-18-16-19-8-9-20-16)21-10-4-12(5-11-21)15(25)17-7-3-14(23)24/h12H,1-11H2,(H,17,25)(H,23,24)(H2,18,19,20)
InChIKeyQQEBEEVFINUYEJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP-0.86
Rot. Bonds8

About 3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid

3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 142054475) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID142054475
Molecular FormulaC16H27N5O4
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC Name3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1
InChIInChI=1S/C16H27N5O4/c22-13(2-1-6-18-16-19-8-9-20-16)21-10-4-12(5-11-21)15(25)17-7-3-14(23)24/h12H,1-11H2,(H,17,25)(H,23,24)(H2,18,19,20)
InChIKeyQQEBEEVFINUYEJ-UHFFFAOYSA-N
XLogP-0.86
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 142054475) is 3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1.
What is the InChIKey of 3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is QQEBEEVFINUYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4/c22-13(2-1-6-18-16-19-8-9-20-16)21-10-4-12(5-11-21)15(25)17-7-3-14(23)24/h12H,1-11H2,(H,17,25)(H,23,24)(H2,18,19,20).
What are the key properties of 3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid?
3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of -0.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 142054475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).