4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid

C28H47N7O2 — CID 24896754

IUPAC4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid
SMILESCCC(CC)N1CCC2(CCN(CCCn3ccnc3CN(CCCC(=O)O)Cc3ncc[nH]3)C2)CC1
InChIInChI=1S/C28H47N7O2/c1-3-24(4-2)34-18-9-28(10-19-34)8-17-32(23-28)15-6-16-35-20-13-31-26(35)22-33(14-5-7-27(36)37)21-25-29-11-12-30-25/h11-13,20,24H,3-10,14-19,21-23H2,1-2H3,(H,29,30)(H,36,37)
InChIKeyFOBVEFZXDBPRJX-UHFFFAOYSA-N
MW513.73 g/mol
LogP3.84
Rot. Bonds15

About 4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid

4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid (PubChem CID 24896754) has the molecular formula C28H47N7O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid
PubChem CID24896754
Molecular FormulaC28H47N7O2
Molecular Weight513.73 g/mol
Exact Mass513.38
IUPAC Name4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid
SMILESCCC(CC)N1CCC2(CCN(CCCn3ccnc3CN(CCCC(=O)O)Cc3ncc[nH]3)C2)CC1
InChIInChI=1S/C28H47N7O2/c1-3-24(4-2)34-18-9-28(10-19-34)8-17-32(23-28)15-6-16-35-20-13-31-26(35)22-33(14-5-7-27(36)37)21-25-29-11-12-30-25/h11-13,20,24H,3-10,14-19,21-23H2,1-2H3,(H,29,30)(H,36,37)
InChIKeyFOBVEFZXDBPRJX-UHFFFAOYSA-N
XLogP3.84
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.73
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid?
The IUPAC name of 4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid (CID 24896754) is 4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid.
What is the SMILES notation for 4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid?
The canonical SMILES for 4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid is CCC(CC)N1CCC2(CCN(CCCn3ccnc3CN(CCCC(=O)O)Cc3ncc[nH]3)C2)CC1.
What is the InChIKey of 4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid?
The InChIKey is FOBVEFZXDBPRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O2/c1-3-24(4-2)34-18-9-28(10-19-34)8-17-32(23-28)15-6-16-35-20-13-31-26(35)22-33(14-5-7-27(36)37)21-25-29-11-12-30-25/h11-13,20,24H,3-10,14-19,21-23H2,1-2H3,(H,29,30)(H,36,37).
What are the key properties of 4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid?
4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid has a molecular weight of 513.73 g/mol, XLogP of 3.84, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid is sourced from PubChem (CID 24896754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).