prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate

C30H46N4O6SSi — CID 101028683

IUPACprop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
SMILESC=CCOC(=O)C1=C2CN(C(=S)N(C(=O)OCC=C)C3CCNC3)CC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C30H46N4O6SSi/c1-9-15-38-27(36)25-22-18-32(28(41)33(20-11-13-31-17-20)29(37)39-16-10-2)14-12-21(22)24-23(26(35)34(24)25)19(3)40-42(7,8)30(4,5)6/h9-10,19-21,23-24,31H,1-2,11-18H2,3-8H3/t19-,20?,21+,23-,24-/m1/s1
InChIKeyLWUMFFJHYYGMJM-PZJRSWDFSA-N
MW618.87 g/mol
LogP3.81
Rot. Bonds9

About prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate

prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate (PubChem CID 101028683) has the molecular formula C30H46N4O6SSi and a molecular weight of 618.87 g/mol. Its IUPAC name is prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
PubChem CID101028683
Molecular FormulaC30H46N4O6SSi
Molecular Weight618.87 g/mol
Exact Mass618.29
IUPAC Nameprop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
SMILESC=CCOC(=O)C1=C2CN(C(=S)N(C(=O)OCC=C)C3CCNC3)CC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C30H46N4O6SSi/c1-9-15-38-27(36)25-22-18-32(28(41)33(20-11-13-31-17-20)29(37)39-16-10-2)14-12-21(22)24-23(26(35)34(24)25)19(3)40-42(7,8)30(4,5)6/h9-10,19-21,23-24,31H,1-2,11-18H2,3-8H3/t19-,20?,21+,23-,24-/m1/s1
InChIKeyLWUMFFJHYYGMJM-PZJRSWDFSA-N
XLogP3.81
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.87
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]carbamoyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
CID 10745726
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
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
prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10817456
prop-2-enyl (1S,5R,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10722366
prop-2-enyl (1S,5S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 139791855
(1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 10814602
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
prop-2-enyl (1S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 15238339
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]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139687586
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 102411898

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
The IUPAC name of prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate (CID 101028683) is prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
The canonical SMILES for prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate is C=CCOC(=O)C1=C2CN(C(=S)N(C(=O)OCC=C)C3CCNC3)CC[C@@H]2[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 (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
The InChIKey is LWUMFFJHYYGMJM-PZJRSWDFSA-N. The full InChI is InChI=1S/C30H46N4O6SSi/c1-9-15-38-27(36)25-22-18-32(28(41)33(20-11-13-31-17-20)29(37)39-16-10-2)14-12-21(22)24-23(26(35)34(24)25)19(3)40-42(7,8)30(4,5)6/h9-10,19-21,23-24,31H,1-2,11-18H2,3-8H3/t19-,20?,21+,23-,24-/m1/s1.
What are the key properties of prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate has a molecular weight of 618.87 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate is sourced from PubChem (CID 101028683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).