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

C25H41N7O2 — CID 68903335

IUPAC2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CC(=O)O)Cc1ncc[nH]1)C2
InChIInChI=1S/C25H41N7O2/c1-21(2)16-29-12-4-25(5-13-29)6-14-30(20-25)10-3-11-32-15-9-28-23(32)18-31(19-24(33)34)17-22-26-7-8-27-22/h7-9,15,21H,3-6,10-14,16-20H2,1-2H3,(H,26,27)(H,33,34)
InChIKeyCJBYSNJBNYWWJI-UHFFFAOYSA-N
MW471.65 g/mol
LogP2.53
Rot. Bonds12

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

2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid (PubChem CID 68903335) has the molecular formula C25H41N7O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid
PubChem CID68903335
Molecular FormulaC25H41N7O2
Molecular Weight471.65 g/mol
Exact Mass471.33
IUPAC Name2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CC(=O)O)Cc1ncc[nH]1)C2
InChIInChI=1S/C25H41N7O2/c1-21(2)16-29-12-4-25(5-13-29)6-14-30(20-25)10-3-11-32-15-9-28-23(32)18-31(19-24(33)34)17-22-26-7-8-27-22/h7-9,15,21H,3-6,10-14,16-20H2,1-2H3,(H,26,27)(H,33,34)
InChIKeyCJBYSNJBNYWWJI-UHFFFAOYSA-N
XLogP2.53
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid (CID 68903335) is 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid is CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CC(=O)O)Cc1ncc[nH]1)C2.
What is the InChIKey of 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid?
The InChIKey is CJBYSNJBNYWWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7O2/c1-21(2)16-29-12-4-25(5-13-29)6-14-30(20-25)10-3-11-32-15-9-28-23(32)18-31(19-24(33)34)17-22-26-7-8-27-22/h7-9,15,21H,3-6,10-14,16-20H2,1-2H3,(H,26,27)(H,33,34).
What are the key properties of 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid?
2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid has a molecular weight of 471.65 g/mol, XLogP of 2.53, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 68903335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).