(5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C25H38N2O6Si — CID 70373842

IUPAC(5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1CC(C=C(C)C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)CCCC)[C@H]3C2)C1
InChIInChI=1S/C25H38N2O6Si/c1-7-9-11-34(5,6)33-17(4)21-20-13-19(22(24(29)30)27(20)23(21)28)16(3)12-18-14-26(15-18)25(31)32-10-8-2/h8,12,17-18,20-21H,2,7,9-11,13-15H2,1,3-6H3,(H,29,30)/t17-,20-,21-/m1/s1
InChIKeyNQCLFNRVECSTAJ-DUXKGJEZSA-N
MW490.67 g/mol
LogP4.17
Rot. Bonds11

About (5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70373842) has the molecular formula C25H38N2O6Si and a molecular weight of 490.67 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70373842
Molecular FormulaC25H38N2O6Si
Molecular Weight490.67 g/mol
Exact Mass490.25
IUPAC Name(5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1CC(C=C(C)C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)CCCC)[C@H]3C2)C1
InChIInChI=1S/C25H38N2O6Si/c1-7-9-11-34(5,6)33-17(4)21-20-13-19(22(24(29)30)27(20)23(21)28)16(3)12-18-14-26(15-18)25(31)32-10-8-2/h8,12,17-18,20-21H,2,7,9-11,13-15H2,1,3-6H3,(H,29,30)/t17-,20-,21-/m1/s1
InChIKeyNQCLFNRVECSTAJ-DUXKGJEZSA-N
XLogP4.17
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70373842) is (5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1CC(C=C(C)C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)CCCC)[C@H]3C2)C1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NQCLFNRVECSTAJ-DUXKGJEZSA-N. The full InChI is InChI=1S/C25H38N2O6Si/c1-7-9-11-34(5,6)33-17(4)21-20-13-19(22(24(29)30)27(20)23(21)28)16(3)12-18-14-26(15-18)25(31)32-10-8-2/h8,12,17-18,20-21H,2,7,9-11,13-15H2,1,3-6H3,(H,29,30)/t17-,20-,21-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 490.67 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-[butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[1-(1-prop-2-enoxycarbonylazetidin-3-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70373842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).