N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

C18H31N5O3 — CID 167202303

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
SMILESC=CC(=O)N1CCNC2(CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC2)C1
InChIInChI=1S/C18H31N5O3/c1-5-14(24)23-11-8-20-18(12-23)6-9-22(10-7-18)17(26)21(4)15(13(2)3)16(19)25/h5,13,15,20H,1,6-12H2,2-4H3,(H2,19,25)/t15-/m0/s1
InChIKeyGMLDYPNYMUNDCZ-HNNXBMFYSA-N
MW365.48 g/mol
LogP0.00
Rot. Bonds4

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide (PubChem CID 167202303) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
PubChem CID167202303
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
SMILESC=CC(=O)N1CCNC2(CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC2)C1
InChIInChI=1S/C18H31N5O3/c1-5-14(24)23-11-8-20-18(12-23)6-9-22(10-7-18)17(26)21(4)15(13(2)3)16(19)25/h5,13,15,20H,1,6-12H2,2-4H3,(H2,19,25)/t15-/m0/s1
InChIKeyGMLDYPNYMUNDCZ-HNNXBMFYSA-N
XLogP0.00
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide (CID 167202303) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide is C=CC(=O)N1CCNC2(CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC2)C1.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The InChIKey is GMLDYPNYMUNDCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-5-14(24)23-11-8-20-18(12-23)6-9-22(10-7-18)17(26)21(4)15(13(2)3)16(19)25/h5,13,15,20H,1,6-12H2,2-4H3,(H2,19,25)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 167202303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).