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

C27H45N7O2 — CID 69077392

IUPACmethyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(Cc1ncc[nH]1)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1
InChIInChI=1S/C27H45N7O2/c1-22(2)18-31-14-6-27(7-15-31)8-16-32(21-27)12-5-13-33-17-11-30-25(33)20-34(23(3)26(35)36-4)19-24-28-9-10-29-24/h9-11,17,22-23H,5-8,12-16,18-21H2,1-4H3,(H,28,29)/t23-/m1/s1
InChIKeyMFYPBBBLSLTHDO-HSZRJFAPSA-N
MW499.70 g/mol
LogP3.00
Rot. Bonds12

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

methyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate (PubChem CID 69077392) has the molecular formula C27H45N7O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is methyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate
PubChem CID69077392
Molecular FormulaC27H45N7O2
Molecular Weight499.70 g/mol
Exact Mass499.36
IUPAC Namemethyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(Cc1ncc[nH]1)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1
InChIInChI=1S/C27H45N7O2/c1-22(2)18-31-14-6-27(7-15-31)8-16-32(21-27)12-5-13-33-17-11-30-25(33)20-34(23(3)26(35)36-4)19-24-28-9-10-29-24/h9-11,17,22-23H,5-8,12-16,18-21H2,1-4H3,(H,28,29)/t23-/m1/s1
InChIKeyMFYPBBBLSLTHDO-HSZRJFAPSA-N
XLogP3.00
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate (CID 69077392) is methyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate is COC(=O)[C@@H](C)N(Cc1ncc[nH]1)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1.
What is the InChIKey of methyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate?
The InChIKey is MFYPBBBLSLTHDO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H45N7O2/c1-22(2)18-31-14-6-27(7-15-31)8-16-32(21-27)12-5-13-33-17-11-30-25(33)20-34(23(3)26(35)36-4)19-24-28-9-10-29-24/h9-11,17,22-23H,5-8,12-16,18-21H2,1-4H3,(H,28,29)/t23-/m1/s1.
What are the key properties of methyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate?
methyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate has a molecular weight of 499.70 g/mol, XLogP of 3.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]propanoate is sourced from PubChem (CID 69077392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).