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

C33H47N7O2 — CID 68900143

IUPAC(E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(Cc1cccc(/C=C/C(=O)O)c1)Cc1ncc[nH]1)C2
InChIInChI=1S/C33H47N7O2/c1-27(2)22-37-17-9-33(10-18-37)11-19-38(26-33)15-4-16-40-20-14-36-31(40)25-39(24-30-34-12-13-35-30)23-29-6-3-5-28(21-29)7-8-32(41)42/h3,5-8,12-14,20-21,27H,4,9-11,15-19,22-26H2,1-2H3,(H,34,35)(H,41,42)/b8-7+
InChIKeyNWBFRMCJMXRJCA-BQYQJAHWSA-N
MW573.79 g/mol
LogP4.74
Rot. Bonds14

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

(E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 68900143) has the molecular formula C33H47N7O2 and a molecular weight of 573.79 g/mol. Its IUPAC name is (E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid
PubChem CID68900143
Molecular FormulaC33H47N7O2
Molecular Weight573.79 g/mol
Exact Mass573.38
IUPAC Name(E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(Cc1cccc(/C=C/C(=O)O)c1)Cc1ncc[nH]1)C2
InChIInChI=1S/C33H47N7O2/c1-27(2)22-37-17-9-33(10-18-37)11-19-38(26-33)15-4-16-40-20-14-36-31(40)25-39(24-30-34-12-13-35-30)23-29-6-3-5-28(21-29)7-8-32(41)42/h3,5-8,12-14,20-21,27H,4,9-11,15-19,22-26H2,1-2H3,(H,34,35)(H,41,42)/b8-7+
InChIKeyNWBFRMCJMXRJCA-BQYQJAHWSA-N
XLogP4.74
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.79
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid (CID 68900143) is (E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid is CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(Cc1cccc(/C=C/C(=O)O)c1)Cc1ncc[nH]1)C2.
What is the InChIKey of (E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is NWBFRMCJMXRJCA-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H47N7O2/c1-27(2)22-37-17-9-33(10-18-37)11-19-38(26-33)15-4-16-40-20-14-36-31(40)25-39(24-30-34-12-13-35-30)23-29-6-3-5-28(21-29)7-8-32(41)42/h3,5-8,12-14,20-21,27H,4,9-11,15-19,22-26H2,1-2H3,(H,34,35)(H,41,42)/b8-7+.
What are the key properties of (E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 573.79 g/mol, XLogP of 4.74, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68900143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).