prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H38N4O6SSi — CID 10720903

IUPACprop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(CN(C)CC(=O)NCC(N)=O)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C23H38N4O6SSi/c1-9-10-32-22(31)19-15(12-26(6)13-17(29)25-11-16(24)28)34-21-18(20(30)27(19)21)14(2)33-35(7,8)23(3,4)5/h9,14,18,21H,1,10-13H2,2-8H3,(H2,24,28)(H,25,29)/t14-,18+,21-/m1/s1
InChIKeyMEMYRWAAONWOGZ-YMTYPPQLSA-N
MW526.73 g/mol
LogP1.40
Rot. Bonds12

About prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10720903) has the molecular formula C23H38N4O6SSi and a molecular weight of 526.73 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10720903
Molecular FormulaC23H38N4O6SSi
Molecular Weight526.73 g/mol
Exact Mass526.23
IUPAC Nameprop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(CN(C)CC(=O)NCC(N)=O)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C23H38N4O6SSi/c1-9-10-32-22(31)19-15(12-26(6)13-17(29)25-11-16(24)28)34-21-18(20(30)27(19)21)14(2)33-35(7,8)23(3,4)5/h9,14,18,21H,1,10-13H2,2-8H3,(H2,24,28)(H,25,29)/t14-,18+,21-/m1/s1
InChIKeyMEMYRWAAONWOGZ-YMTYPPQLSA-N
XLogP1.40
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.73
LogP ≤ 51.40
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'}

Analyze prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

CID 45278229
CID 45278229
CID 45278228
CID 45278228
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139687586
CID 45278232
CID 45278232
O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139601889
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10885668
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10456599
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70347659
prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10697201
tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154413252
prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14373937
prop-2-enyl (1S,5R,8aS,8bR)-1-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-propan-2-yloxy-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67690028

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10720903) is prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(CN(C)CC(=O)NCC(N)=O)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.
What is the InChIKey of prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is MEMYRWAAONWOGZ-YMTYPPQLSA-N. The full InChI is InChI=1S/C23H38N4O6SSi/c1-9-10-32-22(31)19-15(12-26(6)13-17(29)25-11-16(24)28)34-21-18(20(30)27(19)21)14(2)33-35(7,8)23(3,4)5/h9,14,18,21H,1,10-13H2,2-8H3,(H2,24,28)(H,25,29)/t14-,18+,21-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 526.73 g/mol, XLogP of 1.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10720903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).