(1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide

C16H26N4O3 — CID 167202213

IUPAC(1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)[C@@H]2CC[C@@H]21
InChIInChI=1S/C16H26N4O3/c1-5-13(21)19-8-9-20(12-7-6-11(12)19)16(23)18(4)14(10(2)3)15(17)22/h5,10-12,14H,1,6-9H2,2-4H3,(H2,17,22)/t11-,12+,14-/m0/s1
InChIKeyZCZDJOKMJMZLGU-SCRDCRAPSA-N
MW322.41 g/mol
LogP0.41
Rot. Bonds4

About (1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide

(1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide (PubChem CID 167202213) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is (1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide
PubChem CID167202213
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name(1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)[C@@H]2CC[C@@H]21
InChIInChI=1S/C16H26N4O3/c1-5-13(21)19-8-9-20(12-7-6-11(12)19)16(23)18(4)14(10(2)3)15(17)22/h5,10-12,14H,1,6-9H2,2-4H3,(H2,17,22)/t11-,12+,14-/m0/s1
InChIKeyZCZDJOKMJMZLGU-SCRDCRAPSA-N
XLogP0.41
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.41
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 (1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide?
The IUPAC name of (1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide (CID 167202213) is (1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide.
What is the SMILES notation for (1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide?
The canonical SMILES for (1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide is C=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)[C@@H]2CC[C@@H]21.
What is the InChIKey of (1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide?
The InChIKey is ZCZDJOKMJMZLGU-SCRDCRAPSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-5-13(21)19-8-9-20(12-7-6-11(12)19)16(23)18(4)14(10(2)3)15(17)22/h5,10-12,14H,1,6-9H2,2-4H3,(H2,17,22)/t11-,12+,14-/m0/s1.
What are the key properties of (1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide?
(1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide is sourced from PubChem (CID 167202213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).