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

C16H28N6O4 — CID 59881669

IUPAC3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)N1CCN(C(=O)CCCNC2=NCCN2)CC1)C(=O)O
InChIInChI=1S/C16H28N6O4/c1-12(14(24)25)11-20-16(26)22-9-7-21(8-10-22)13(23)3-2-4-17-15-18-5-6-19-15/h12H,2-11H2,1H3,(H,20,26)(H,24,25)(H2,17,18,19)
InChIKeyBFWNXBQUZVKSBN-UHFFFAOYSA-N
MW368.44 g/mol
LogP-1.11
Rot. Bonds7

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

3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 59881669) has the molecular formula C16H28N6O4 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid
PubChem CID59881669
Molecular FormulaC16H28N6O4
Molecular Weight368.44 g/mol
Exact Mass368.22
IUPAC Name3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)N1CCN(C(=O)CCCNC2=NCCN2)CC1)C(=O)O
InChIInChI=1S/C16H28N6O4/c1-12(14(24)25)11-20-16(26)22-9-7-21(8-10-22)13(23)3-2-4-17-15-18-5-6-19-15/h12H,2-11H2,1H3,(H,20,26)(H,24,25)(H2,17,18,19)
InChIKeyBFWNXBQUZVKSBN-UHFFFAOYSA-N
XLogP-1.11
TPSA126.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 59099475
(3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 59099517
(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 59099518
3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 70882718
4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane
CID 91485160
3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 142054475
3-[2-Oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid
CID 142076910
3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 142076912
2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid
CID 166471573

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid (CID 59881669) is 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid is CC(CNC(=O)N1CCN(C(=O)CCCNC2=NCCN2)CC1)C(=O)O.
What is the InChIKey of 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is BFWNXBQUZVKSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O4/c1-12(14(24)25)11-20-16(26)22-9-7-21(8-10-22)13(23)3-2-4-17-15-18-5-6-19-15/h12H,2-11H2,1H3,(H,20,26)(H,24,25)(H2,17,18,19).
What are the key properties of 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid?
3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 368.44 g/mol, XLogP of -1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 59881669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).