(1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide

C15H24N4O3 — CID 167202347

IUPAC(1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide
SMILESC=CC(=O)N1C[C@H]2CN(C(=O)N(C)[C@H](C(N)=O)C(C)C)[C@H]2C1
InChIInChI=1S/C15H24N4O3/c1-5-12(20)18-6-10-7-19(11(10)8-18)15(22)17(4)13(9(2)3)14(16)21/h5,9-11,13H,1,6-8H2,2-4H3,(H2,16,21)/t10-,11-,13-/m0/s1
InChIKeyVFGMADLHXAOILI-GVXVVHGQSA-N
MW308.38 g/mol
LogP-0.12
Rot. Bonds4

About (1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide

(1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide (PubChem CID 167202347) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide
PubChem CID167202347
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name(1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide
SMILESC=CC(=O)N1C[C@H]2CN(C(=O)N(C)[C@H](C(N)=O)C(C)C)[C@H]2C1
InChIInChI=1S/C15H24N4O3/c1-5-12(20)18-6-10-7-19(11(10)8-18)15(22)17(4)13(9(2)3)14(16)21/h5,9-11,13H,1,6-8H2,2-4H3,(H2,16,21)/t10-,11-,13-/m0/s1
InChIKeyVFGMADLHXAOILI-GVXVVHGQSA-N
XLogP-0.12
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-0.12
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 (1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide?
The IUPAC name of (1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide (CID 167202347) is (1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide is C=CC(=O)N1C[C@H]2CN(C(=O)N(C)[C@H](C(N)=O)C(C)C)[C@H]2C1.
What is the InChIKey of (1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide?
The InChIKey is VFGMADLHXAOILI-GVXVVHGQSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-5-12(20)18-6-10-7-19(11(10)8-18)15(22)17(4)13(9(2)3)14(16)21/h5,9-11,13H,1,6-8H2,2-4H3,(H2,16,21)/t10-,11-,13-/m0/s1.
What are the key properties of (1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide?
(1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide has a molecular weight of 308.38 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide is sourced from PubChem (CID 167202347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).