(3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C33H49N7O2 — CID 67285337

IUPAC(3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC(CC)N1CCC2(CC1)C[C@H](C(=O)O)N(Cc1ccc(CN(Cc3ncc[nH]3)Cc3nccn3C)cc1)C2CC
InChIInChI=1S/C33H49N7O2/c1-5-27(6-2)39-17-12-33(13-18-39)20-28(32(41)42)40(29(33)7-3)22-26-10-8-25(9-11-26)21-38(23-30-34-14-15-35-30)24-31-36-16-19-37(31)4/h8-11,14-16,19,27-29H,5-7,12-13,17-18,20-24H2,1-4H3,(H,34,35)(H,41,42)/t28-,29?/m1/s1
InChIKeyJKGWXOYGLZKXSF-FICMROCWSA-N
MW575.80 g/mol
LogP5.05
Rot. Bonds13

About (3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 67285337) has the molecular formula C33H49N7O2 and a molecular weight of 575.80 g/mol. Its IUPAC name is (3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID67285337
Molecular FormulaC33H49N7O2
Molecular Weight575.80 g/mol
Exact Mass575.39
IUPAC Name(3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC(CC)N1CCC2(CC1)C[C@H](C(=O)O)N(Cc1ccc(CN(Cc3ncc[nH]3)Cc3nccn3C)cc1)C2CC
InChIInChI=1S/C33H49N7O2/c1-5-27(6-2)39-17-12-33(13-18-39)20-28(32(41)42)40(29(33)7-3)22-26-10-8-25(9-11-26)21-38(23-30-34-14-15-35-30)24-31-36-16-19-37(31)4/h8-11,14-16,19,27-29H,5-7,12-13,17-18,20-24H2,1-4H3,(H,34,35)(H,41,42)/t28-,29?/m1/s1
InChIKeyJKGWXOYGLZKXSF-FICMROCWSA-N
XLogP5.05
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.80
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 67285337) is (3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCC(CC)N1CCC2(CC1)C[C@H](C(=O)O)N(Cc1ccc(CN(Cc3ncc[nH]3)Cc3nccn3C)cc1)C2CC.
What is the InChIKey of (3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is JKGWXOYGLZKXSF-FICMROCWSA-N. The full InChI is InChI=1S/C33H49N7O2/c1-5-27(6-2)39-17-12-33(13-18-39)20-28(32(41)42)40(29(33)7-3)22-26-10-8-25(9-11-26)21-38(23-30-34-14-15-35-30)24-31-36-16-19-37(31)4/h8-11,14-16,19,27-29H,5-7,12-13,17-18,20-24H2,1-4H3,(H,34,35)(H,41,42)/t28-,29?/m1/s1.
What are the key properties of (3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 575.80 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-pentan-3-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 67285337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).