prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate

C30H42N2O8Si — CID 67783677

IUPACprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate
SMILESC=CCOC(=O)Nc1ccc2c(c1)CCC([C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(O)C(=O)OCC=C)C2=O
InChIInChI=1S/C30H42N2O8Si/c1-9-15-38-28(36)27(35)32-24(23(26(32)34)18(3)40-41(7,8)30(4,5)6)22-13-11-19-17-20(12-14-21(19)25(22)33)31-29(37)39-16-10-2/h9-10,12,14,17-18,22-24,27,35H,1-2,11,13,15-16H2,3-8H3,(H,31,37)/t18-,22?,23-,24-,27?/m1/s1
InChIKeyDHHYOOSDYMUMFA-OPVHACNBSA-N
MW586.76 g/mol
LogP4.45
Rot. Bonds11

About prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate (PubChem CID 67783677) has the molecular formula C30H42N2O8Si and a molecular weight of 586.76 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate
PubChem CID67783677
Molecular FormulaC30H42N2O8Si
Molecular Weight586.76 g/mol
Exact Mass586.27
IUPAC Nameprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate
SMILESC=CCOC(=O)Nc1ccc2c(c1)CCC([C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(O)C(=O)OCC=C)C2=O
InChIInChI=1S/C30H42N2O8Si/c1-9-15-38-28(36)27(35)32-24(23(26(32)34)18(3)40-41(7,8)30(4,5)6)22-13-11-19-17-20(12-14-21(19)25(22)33)31-29(37)39-16-10-2/h9-10,12,14,17-18,22-24,27,35H,1-2,11,13,15-16H2,3-8H3,(H,31,37)/t18-,22?,23-,24-,27?/m1/s1
InChIKeyDHHYOOSDYMUMFA-OPVHACNBSA-N
XLogP4.45
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.76
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate?
The IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate (CID 67783677) is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate.
What is the SMILES notation for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate?
The canonical SMILES for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate is C=CCOC(=O)Nc1ccc2c(c1)CCC([C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(O)C(=O)OCC=C)C2=O.
What is the InChIKey of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate?
The InChIKey is DHHYOOSDYMUMFA-OPVHACNBSA-N. The full InChI is InChI=1S/C30H42N2O8Si/c1-9-15-38-28(36)27(35)32-24(23(26(32)34)18(3)40-41(7,8)30(4,5)6)22-13-11-19-17-20(12-14-21(19)25(22)33)31-29(37)39-16-10-2/h9-10,12,14,17-18,22-24,27,35H,1-2,11,13,15-16H2,3-8H3,(H,31,37)/t18-,22?,23-,24-,27?/m1/s1.
What are the key properties of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate?
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate has a molecular weight of 586.76 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 67783677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).