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

C20H33F2N5O3 — CID 166144103

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2,2-difluoroethyl)-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]-1-(2,2-difluoroethyl)-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide (PubChem CID 166144103) has the molecular formula C20H33F2N5O3 and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2,2-difluoroethyl)-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2,2-difluoroethyl)-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 166144103
• Molecular Formula: C20H33F2N5O3
• Molecular Weight: 429.51 g/mol
• Exact Mass: 429.26
• IUPAC Name: N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2,2-difluoroethyl)-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• SMILES: C=CC(=O)N1CCN(CC(F)F)C2(CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC2)C1
• InChI: InChI=1S/C20H33F2N5O3/c1-5-16(28)26-10-11-27(12-15(21)22)20(13-26)6-8-25(9-7-20)19(30)24(4)17(14(2)3)18(23)29/h5,14-15,17H,1,6-13H2,2-4H3,(H2,23,29)/t17-/m0/s1
• InChIKey: IYXOEAWSXXPMSQ-KRWDZBQOSA-N
• XLogP: 0.98
• TPSA: 90.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.51
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2,2-difluoroethyl)-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]-1-(2,2-difluoroethyl)-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide (CID 166144103) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2,2-difluoroethyl)-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]-1-(2,2-difluoroethyl)-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]-1-(2,2-difluoroethyl)-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide is C=CC(=O)N1CCN(CC(F)F)C2(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]-1-(2,2-difluoroethyl)-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?

The InChIKey is IYXOEAWSXXPMSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33F2N5O3/c1-5-16(28)26-10-11-27(12-15(21)22)20(13-26)6-8-25(9-7-20)19(30)24(4)17(14(2)3)18(23)29/h5,14-15,17H,1,6-13H2,2-4H3,(H2,23,29)/t17-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2,2-difluoroethyl)-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]-1-(2,2-difluoroethyl)-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 429.51 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 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]-1-(2,2-difluoroethyl)-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 166144103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).