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

C26H43N7O2 — CID 68900126

IUPAC3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CCC(=O)O)Cc1ncc[nH]1)C2
InChIInChI=1S/C26H43N7O2/c1-22(2)18-30-14-5-26(6-15-30)7-16-31(21-26)11-3-12-33-17-10-29-24(33)20-32(13-4-25(34)35)19-23-27-8-9-28-23/h8-10,17,22H,3-7,11-16,18-21H2,1-2H3,(H,27,28)(H,34,35)
InChIKeyVTHTYHYKRSERKX-UHFFFAOYSA-N
MW485.68 g/mol
LogP2.92
Rot. Bonds13

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

3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid (PubChem CID 68900126) has the molecular formula C26H43N7O2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid
PubChem CID68900126
Molecular FormulaC26H43N7O2
Molecular Weight485.68 g/mol
Exact Mass485.35
IUPAC Name3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CCC(=O)O)Cc1ncc[nH]1)C2
InChIInChI=1S/C26H43N7O2/c1-22(2)18-30-14-5-26(6-15-30)7-16-31(21-26)11-3-12-33-17-10-29-24(33)20-32(13-4-25(34)35)19-23-27-8-9-28-23/h8-10,17,22H,3-7,11-16,18-21H2,1-2H3,(H,27,28)(H,34,35)
InChIKeyVTHTYHYKRSERKX-UHFFFAOYSA-N
XLogP2.92
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid (CID 68900126) is 3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid is CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CCC(=O)O)Cc1ncc[nH]1)C2.
What is the InChIKey of 3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid?
The InChIKey is VTHTYHYKRSERKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N7O2/c1-22(2)18-30-14-5-26(6-15-30)7-16-31(21-26)11-3-12-33-17-10-29-24(33)20-32(13-4-25(34)35)19-23-27-8-9-28-23/h8-10,17,22H,3-7,11-16,18-21H2,1-2H3,(H,27,28)(H,34,35).
What are the key properties of 3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid?
3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid has a molecular weight of 485.68 g/mol, XLogP of 2.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 68900126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).