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

C18H32N6O4 — CID 166471573

IUPAC2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)N1CCN(C(=O)CCCNC2=NCCN2)CC1)C(=O)O
InChIInChI=1S/C18H32N6O4/c1-2-4-14(16(26)27)13-22-18(28)24-11-9-23(10-12-24)15(25)5-3-6-19-17-20-7-8-21-17/h14H,2-13H2,1H3,(H,22,28)(H,26,27)(H2,19,20,21)
InChIKeyUSHMPPKWBGQHDX-UHFFFAOYSA-N
MW396.49 g/mol
LogP-0.33
Rot. Bonds9

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

2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid (PubChem CID 166471573) has the molecular formula C18H32N6O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid
PubChem CID166471573
Molecular FormulaC18H32N6O4
Molecular Weight396.49 g/mol
Exact Mass396.25
IUPAC Name2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)N1CCN(C(=O)CCCNC2=NCCN2)CC1)C(=O)O
InChIInChI=1S/C18H32N6O4/c1-2-4-14(16(26)27)13-22-18(28)24-11-9-23(10-12-24)15(25)5-3-6-19-17-20-7-8-21-17/h14H,2-13H2,1H3,(H,22,28)(H,26,27)(H2,19,20,21)
InChIKeyUSHMPPKWBGQHDX-UHFFFAOYSA-N
XLogP-0.33
TPSA126.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 5-0.33
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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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-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid
CID 59881669
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
4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane
CID 161849642
2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one
CID 166471572
2-[[(4-Acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid
CID 65218976
2-[[(2-Oxo-2-piperazin-1-ylethyl)carbamoylamino]methyl]pentanoic acid
CID 65223140
2-[[(4-Acetylpiperazine-1-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 80121206

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid (CID 166471573) is 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)N1CCN(C(=O)CCCNC2=NCCN2)CC1)C(=O)O.
What is the InChIKey of 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid?
The InChIKey is USHMPPKWBGQHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O4/c1-2-4-14(16(26)27)13-22-18(28)24-11-9-23(10-12-24)15(25)5-3-6-19-17-20-7-8-21-17/h14H,2-13H2,1H3,(H,22,28)(H,26,27)(H2,19,20,21).
What are the key properties of 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid?
2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid has a molecular weight of 396.49 g/mol, XLogP of -0.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 166471573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).