N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide

C18H29FN4O3 — CID 174289989

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
SMILESCC(C)[C@@H](C(N)=O)N(C)C(=O)N1CCC2(CC1)CN(C(=O)/C=C/CF)C2
InChIInChI=1S/C18H29FN4O3/c1-13(2)15(16(20)25)21(3)17(26)22-9-6-18(7-10-22)11-23(12-18)14(24)5-4-8-19/h4-5,13,15H,6-12H2,1-3H3,(H2,20,25)/b5-4+/t15-/m0/s1
InChIKeyMOGIPGICDUMHJD-RGDDUWESSA-N
MW368.45 g/mol
LogP1.00
Rot. Bonds5

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide (PubChem CID 174289989) has the molecular formula C18H29FN4O3 and a molecular weight of 368.45 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
PubChem CID174289989
Molecular FormulaC18H29FN4O3
Molecular Weight368.45 g/mol
Exact Mass368.22
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
SMILESCC(C)[C@@H](C(N)=O)N(C)C(=O)N1CCC2(CC1)CN(C(=O)/C=C/CF)C2
InChIInChI=1S/C18H29FN4O3/c1-13(2)15(16(20)25)21(3)17(26)22-9-6-18(7-10-22)11-23(12-18)14(24)5-4-8-19/h4-5,13,15H,6-12H2,1-3H3,(H2,20,25)/b5-4+/t15-/m0/s1
InChIKeyMOGIPGICDUMHJD-RGDDUWESSA-N
XLogP1.00
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide (CID 174289989) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide is CC(C)[C@@H](C(N)=O)N(C)C(=O)N1CCC2(CC1)CN(C(=O)/C=C/CF)C2.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide?
The InChIKey is MOGIPGICDUMHJD-RGDDUWESSA-N. The full InChI is InChI=1S/C18H29FN4O3/c1-13(2)15(16(20)25)21(3)17(26)22-9-6-18(7-10-22)11-23(12-18)14(24)5-4-8-19/h4-5,13,15H,6-12H2,1-3H3,(H2,20,25)/b5-4+/t15-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide has a molecular weight of 368.45 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[(E)-4-fluorobut-2-enoyl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 174289989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).