methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate

C26H35N3O5 — CID 5011056

IUPACmethyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(COC(C)(C)C)NC(=O)N1CCC2(CCN(C(=O)C#Cc3ccccc3)CC2)C1
InChIInChI=1S/C26H35N3O5/c1-25(2,3)34-18-21(23(31)33-4)27-24(32)29-17-14-26(19-29)12-15-28(16-13-26)22(30)11-10-20-8-6-5-7-9-20/h5-9,21H,12-19H2,1-4H3,(H,27,32)
InChIKeyHBNSXYCJADIUGL-UHFFFAOYSA-N
MW469.58 g/mol
LogP2.42
Rot. Bonds4

About methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate

methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate (PubChem CID 5011056) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate
PubChem CID5011056
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(COC(C)(C)C)NC(=O)N1CCC2(CCN(C(=O)C#Cc3ccccc3)CC2)C1
InChIInChI=1S/C26H35N3O5/c1-25(2,3)34-18-21(23(31)33-4)27-24(32)29-17-14-26(19-29)12-15-28(16-13-26)22(30)11-10-20-8-6-5-7-9-20/h5-9,21H,12-19H2,1-4H3,(H,27,32)
InChIKeyHBNSXYCJADIUGL-UHFFFAOYSA-N
XLogP2.42
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate (CID 5011056) is methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate is COC(=O)C(COC(C)(C)C)NC(=O)N1CCC2(CCN(C(=O)C#Cc3ccccc3)CC2)C1.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate?
The InChIKey is HBNSXYCJADIUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-25(2,3)34-18-21(23(31)33-4)27-24(32)29-17-14-26(19-29)12-15-28(16-13-26)22(30)11-10-20-8-6-5-7-9-20/h5-9,21H,12-19H2,1-4H3,(H,27,32).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate?
methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate has a molecular weight of 469.58 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate is sourced from PubChem (CID 5011056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).