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

C27H45N7O2 — CID 68899589

IUPAC4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoic acid
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CCCC(=O)O)Cc1ncc[nH]1)C2
InChIInChI=1S/C27H45N7O2/c1-23(2)19-31-15-6-27(7-16-31)8-17-32(22-27)13-4-14-34-18-11-30-25(34)21-33(12-3-5-26(35)36)20-24-28-9-10-29-24/h9-11,18,23H,3-8,12-17,19-22H2,1-2H3,(H,28,29)(H,35,36)
InChIKeyGLBLDYHSHCZNBF-UHFFFAOYSA-N
MW499.70 g/mol
LogP3.31
Rot. Bonds14

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

4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoic acid (PubChem CID 68899589) has the molecular formula C27H45N7O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-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-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoic acid
PubChem CID68899589
Molecular FormulaC27H45N7O2
Molecular Weight499.70 g/mol
Exact Mass499.36
IUPAC Name4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoic acid
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CCCC(=O)O)Cc1ncc[nH]1)C2
InChIInChI=1S/C27H45N7O2/c1-23(2)19-31-15-6-27(7-16-31)8-17-32(22-27)13-4-14-34-18-11-30-25(34)21-33(12-3-5-26(35)36)20-24-28-9-10-29-24/h9-11,18,23H,3-8,12-17,19-22H2,1-2H3,(H,28,29)(H,35,36)
InChIKeyGLBLDYHSHCZNBF-UHFFFAOYSA-N
XLogP3.31
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-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-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoic acid (CID 68899589) is 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoic acid is CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CCCC(=O)O)Cc1ncc[nH]1)C2.
What is the InChIKey of 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoic acid?
The InChIKey is GLBLDYHSHCZNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N7O2/c1-23(2)19-31-15-6-27(7-16-31)8-17-32(22-27)13-4-14-34-18-11-30-25(34)21-33(12-3-5-26(35)36)20-24-28-9-10-29-24/h9-11,18,23H,3-8,12-17,19-22H2,1-2H3,(H,28,29)(H,35,36).
What are the key properties of 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoic acid?
4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoic acid has a molecular weight of 499.70 g/mol, XLogP of 3.31, 14 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-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoic acid is sourced from PubChem (CID 68899589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).