methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate

C25H33N3O4 — CID 3718479

IUPACmethyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)N1CCC2(CCN(C(=O)C#Cc3ccccc3)CC2)C1
InChIInChI=1S/C25H33N3O4/c1-19(2)17-21(23(30)32-3)26-24(31)28-16-13-25(18-28)11-14-27(15-12-25)22(29)10-9-20-7-5-4-6-8-20/h4-8,19,21H,11-18H2,1-3H3,(H,26,31)
InChIKeyPOFJZWCWDAWMPC-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.65
Rot. Bonds4

About methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate

methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate (PubChem CID 3718479) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate
PubChem CID3718479
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namemethyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)N1CCC2(CCN(C(=O)C#Cc3ccccc3)CC2)C1
InChIInChI=1S/C25H33N3O4/c1-19(2)17-21(23(30)32-3)26-24(31)28-16-13-25(18-28)11-14-27(15-12-25)22(29)10-9-20-7-5-4-6-8-20/h4-8,19,21H,11-18H2,1-3H3,(H,26,31)
InChIKeyPOFJZWCWDAWMPC-UHFFFAOYSA-N
XLogP2.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate with MolForge

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Related Compounds

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
methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate
CID 3938457
methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate
CID 5022081
N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide
CID 74224878
methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate
CID 102042028
1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
CID 3775847
N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3809085
N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3565216
methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
CID 126483001
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate
CID 74224999
methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate
CID 59686181
4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
CID 24694027

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate (CID 3718479) is methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)N1CCC2(CCN(C(=O)C#Cc3ccccc3)CC2)C1.
What is the InChIKey of methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate?
The InChIKey is POFJZWCWDAWMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-19(2)17-21(23(30)32-3)26-24(31)28-16-13-25(18-28)11-14-27(15-12-25)22(29)10-9-20-7-5-4-6-8-20/h4-8,19,21H,11-18H2,1-3H3,(H,26,31).
What are the key properties of methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate?
methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate has a molecular weight of 439.56 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 3718479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).