methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate

C22H38N4O4 — CID 166115782

IUPACmethyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate
SMILESC=CC(=O)N1CCN(CCC)C2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)C1
InChIInChI=1S/C22H38N4O4/c1-7-11-26-15-14-25(18(27)8-2)16-22(26)9-12-24(13-10-22)21(29)23(5)19(17(3)4)20(28)30-6/h8,17,19H,2,7,9-16H2,1,3-6H3/t19-/m0/s1
InChIKeyQHIRYWSOTQMPLM-IBGZPJMESA-N
MW422.57 g/mol
LogP1.81
Rot. Bonds6

About methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate

methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate (PubChem CID 166115782) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate
PubChem CID166115782
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Namemethyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate
SMILESC=CC(=O)N1CCN(CCC)C2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)C1
InChIInChI=1S/C22H38N4O4/c1-7-11-26-15-14-25(18(27)8-2)16-22(26)9-12-24(13-10-22)21(29)23(5)19(17(3)4)20(28)30-6/h8,17,19H,2,7,9-16H2,1,3-6H3/t19-/m0/s1
InChIKeyQHIRYWSOTQMPLM-IBGZPJMESA-N
XLogP1.81
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate (CID 166115782) is methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate is C=CC(=O)N1CCN(CCC)C2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)C1.
What is the InChIKey of methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate?
The InChIKey is QHIRYWSOTQMPLM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H38N4O4/c1-7-11-26-15-14-25(18(27)8-2)16-22(26)9-12-24(13-10-22)21(29)23(5)19(17(3)4)20(28)30-6/h8,17,19H,2,7,9-16H2,1,3-6H3/t19-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate?
methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate has a molecular weight of 422.57 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate is sourced from PubChem (CID 166115782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).