6-[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]hexanoic acid

C30H51N7O2 — CID 68900331

IUPAC6-[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]hexanoic acid
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(C)Cc1nccn1CCCCCC(=O)O)C2
InChIInChI=1S/C30H51N7O2/c1-26(2)22-34-17-9-30(10-18-34)11-19-35(25-30)14-7-16-37-21-13-32-28(37)24-33(3)23-27-31-12-20-36(27)15-6-4-5-8-29(38)39/h12-13,20-21,26H,4-11,14-19,22-25H2,1-3H3,(H,38,39)
InChIKeyUOQPIOWMFNAKGQ-UHFFFAOYSA-N
MW541.79 g/mol
LogP4.19
Rot. Bonds16

About 6-[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]hexanoic acid

6-[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]hexanoic acid (PubChem CID 68900331) has the molecular formula C30H51N7O2 and a molecular weight of 541.79 g/mol. Its IUPAC name is 6-[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]hexanoic acid.

Molecular Properties

Compound Name6-[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]hexanoic acid
PubChem CID68900331
Molecular FormulaC30H51N7O2
Molecular Weight541.79 g/mol
Exact Mass541.41
IUPAC Name6-[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]hexanoic acid
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(C)Cc1nccn1CCCCCC(=O)O)C2
InChIInChI=1S/C30H51N7O2/c1-26(2)22-34-17-9-30(10-18-34)11-19-35(25-30)14-7-16-37-21-13-32-28(37)24-33(3)23-27-31-12-20-36(27)15-6-4-5-8-29(38)39/h12-13,20-21,26H,4-11,14-19,22-25H2,1-3H3,(H,38,39)
InChIKeyUOQPIOWMFNAKGQ-UHFFFAOYSA-N
XLogP4.19
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.79
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[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]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[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]hexanoic acid?
The IUPAC name of 6-[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]hexanoic acid (CID 68900331) is 6-[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]hexanoic acid.
What is the SMILES notation for 6-[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]hexanoic acid?
The canonical SMILES for 6-[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]hexanoic acid is CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(C)Cc1nccn1CCCCCC(=O)O)C2.
What is the InChIKey of 6-[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]hexanoic acid?
The InChIKey is UOQPIOWMFNAKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N7O2/c1-26(2)22-34-17-9-30(10-18-34)11-19-35(25-30)14-7-16-37-21-13-32-28(37)24-33(3)23-27-31-12-20-36(27)15-6-4-5-8-29(38)39/h12-13,20-21,26H,4-11,14-19,22-25H2,1-3H3,(H,38,39).
What are the key properties of 6-[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]hexanoic acid?
6-[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]hexanoic acid has a molecular weight of 541.79 g/mol, XLogP of 4.19, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]hexanoic acid is sourced from PubChem (CID 68900331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).