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

C28H47N7O2 — CID 68898846

IUPAC4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(C)Cc1nccn1CCCC(=O)O)C2
InChIInChI=1S/C28H47N7O2/c1-24(2)20-32-15-7-28(8-16-32)9-17-33(23-28)12-5-14-35-19-11-30-26(35)22-31(3)21-25-29-10-18-34(25)13-4-6-27(36)37/h10-11,18-19,24H,4-9,12-17,20-23H2,1-3H3,(H,36,37)
InChIKeyDBVPROINTYPBQH-UHFFFAOYSA-N
MW513.73 g/mol
LogP3.41
Rot. Bonds14

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

4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid (PubChem CID 68898846) has the molecular formula C28H47N7O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid
PubChem CID68898846
Molecular FormulaC28H47N7O2
Molecular Weight513.73 g/mol
Exact Mass513.38
IUPAC Name4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(C)Cc1nccn1CCCC(=O)O)C2
InChIInChI=1S/C28H47N7O2/c1-24(2)20-32-15-7-28(8-16-32)9-17-33(23-28)12-5-14-35-19-11-30-26(35)22-31(3)21-25-29-10-18-34(25)13-4-6-27(36)37/h10-11,18-19,24H,4-9,12-17,20-23H2,1-3H3,(H,36,37)
InChIKeyDBVPROINTYPBQH-UHFFFAOYSA-N
XLogP3.41
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid?
The IUPAC name of 4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid (CID 68898846) is 4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid is CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(C)Cc1nccn1CCCC(=O)O)C2.
What is the InChIKey of 4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid?
The InChIKey is DBVPROINTYPBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O2/c1-24(2)20-32-15-7-28(8-16-32)9-17-33(23-28)12-5-14-35-19-11-30-26(35)22-31(3)21-25-29-10-18-34(25)13-4-6-27(36)37/h10-11,18-19,24H,4-9,12-17,20-23H2,1-3H3,(H,36,37).
What are the key properties of 4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid?
4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid has a molecular weight of 513.73 g/mol, XLogP of 3.41, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]butanoic acid is sourced from PubChem (CID 68898846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).