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

C26H42N2O7Si — CID 67908074

IUPAC(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1CC(CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]3C2)C[C@H]1COC
InChIInChI=1S/C26H42N2O7Si/c1-9-10-34-25(32)27-14-17(12-19(27)15-33-6)11-18-13-20-21(23(29)28(20)22(18)24(30)31)16(2)35-36(7,8)26(3,4)5/h9,16-17,19-21H,1,10-15H2,2-8H3,(H,30,31)/t16-,17?,19+,20-,21-/m1/s1
InChIKeyXENKRUHKPCULMK-ZQBQRRKESA-N
MW522.72 g/mol
LogP4.02
Rot. Bonds10

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

(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67908074) has the molecular formula C26H42N2O7Si and a molecular weight of 522.72 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67908074
Molecular FormulaC26H42N2O7Si
Molecular Weight522.72 g/mol
Exact Mass522.28
IUPAC Name(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1CC(CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]3C2)C[C@H]1COC
InChIInChI=1S/C26H42N2O7Si/c1-9-10-34-25(32)27-14-17(12-19(27)15-33-6)11-18-13-20-21(23(29)28(20)22(18)24(30)31)16(2)35-36(7,8)26(3,4)5/h9,16-17,19-21H,1,10-15H2,2-8H3,(H,30,31)/t16-,17?,19+,20-,21-/m1/s1
InChIKeyXENKRUHKPCULMK-ZQBQRRKESA-N
XLogP4.02
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173354061
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908170
prop-2-enyl (2S,4R)-4-[3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 54186439
prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54195374
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-formyl-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131722311
(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54028588
(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
prop-2-enyl (4R,5S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10770191
prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate
CID 57044169
prop-2-enyl (2R)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-methylpyrrolidine-1-carboxylate
CID 15117266
prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54390446
prop-2-enyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 67752118

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67908074) is (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1CC(CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]3C2)C[C@H]1COC.
What is the InChIKey of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XENKRUHKPCULMK-ZQBQRRKESA-N. The full InChI is InChI=1S/C26H42N2O7Si/c1-9-10-34-25(32)27-14-17(12-19(27)15-33-6)11-18-13-20-21(23(29)28(20)22(18)24(30)31)16(2)35-36(7,8)26(3,4)5/h9,16-17,19-21H,1,10-15H2,2-8H3,(H,30,31)/t16-,17?,19+,20-,21-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 522.72 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).