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

C31H52N8O3 — CID 68899319

IUPAC[2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CCCC(=O)OCC(=O)N(C)C)Cc1ncc[nH]1)C2
InChIInChI=1S/C31H52N8O3/c1-26(2)21-36-17-8-31(9-18-36)10-19-37(25-31)15-6-16-39-20-13-34-28(39)23-38(22-27-32-11-12-33-27)14-5-7-30(41)42-24-29(40)35(3)4/h11-13,20,26H,5-10,14-19,21-25H2,1-4H3,(H,32,33)
InChIKeyAPAHCPWBFZOHGI-UHFFFAOYSA-N
MW584.81 g/mol
LogP2.85
Rot. Bonds16

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

[2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate (PubChem CID 68899319) has the molecular formula C31H52N8O3 and a molecular weight of 584.81 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate
PubChem CID68899319
Molecular FormulaC31H52N8O3
Molecular Weight584.81 g/mol
Exact Mass584.42
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CCCC(=O)OCC(=O)N(C)C)Cc1ncc[nH]1)C2
InChIInChI=1S/C31H52N8O3/c1-26(2)21-36-17-8-31(9-18-36)10-19-37(25-31)15-6-16-39-20-13-34-28(39)23-38(22-27-32-11-12-33-27)14-5-7-30(41)42-24-29(40)35(3)4/h11-13,20,26H,5-10,14-19,21-25H2,1-4H3,(H,32,33)
InChIKeyAPAHCPWBFZOHGI-UHFFFAOYSA-N
XLogP2.85
TPSA102.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.81
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate (CID 68899319) is [2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate is CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CCCC(=O)OCC(=O)N(C)C)Cc1ncc[nH]1)C2.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate?
The InChIKey is APAHCPWBFZOHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N8O3/c1-26(2)21-36-17-8-31(9-18-36)10-19-37(25-31)15-6-16-39-20-13-34-28(39)23-38(22-27-32-11-12-33-27)14-5-7-30(41)42-24-29(40)35(3)4/h11-13,20,26H,5-10,14-19,21-25H2,1-4H3,(H,32,33).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate?
[2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate has a molecular weight of 584.81 g/mol, XLogP of 2.85, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate is sourced from PubChem (CID 68899319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).