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

C27H41N5O7Si — CID 10745726

IUPACprop-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
SMILESC=CCOC(=O)/N=C(\N)NC(=O)N1CC[C@H]2C(=C(C(=O)OCC=C)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]23)C1
InChIInChI=1S/C27H41N5O7Si/c1-9-13-37-23(34)21-18-15-31(25(35)29-24(28)30-26(36)38-14-10-2)12-11-17(18)20-19(22(33)32(20)21)16(3)39-40(7,8)27(4,5)6/h9-10,16-17,19-20H,1-2,11-15H2,3-8H3,(H3,28,29,30,35,36)/t16-,17+,19-,20-/m1/s1
InChIKeyBUUCTLGYLFMCFA-PIKOESSRSA-N
MW575.74 g/mol
LogP2.89
Rot. Bonds8

About 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

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 (PubChem CID 10745726) has the molecular formula C27H41N5O7Si and a molecular weight of 575.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID10745726
Molecular FormulaC27H41N5O7Si
Molecular Weight575.74 g/mol
Exact Mass575.28
IUPAC Nameprop-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
SMILESC=CCOC(=O)/N=C(\N)NC(=O)N1CC[C@H]2C(=C(C(=O)OCC=C)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]23)C1
InChIInChI=1S/C27H41N5O7Si/c1-9-13-37-23(34)21-18-15-31(25(35)29-24(28)30-26(36)38-14-10-2)12-11-17(18)20-19(22(33)32(20)21)16(3)39-40(7,8)27(4,5)6/h9-10,16-17,19-20H,1-2,11-15H2,3-8H3,(H3,28,29,30,35,36)/t16-,17+,19-,20-/m1/s1
InChIKeyBUUCTLGYLFMCFA-PIKOESSRSA-N
XLogP2.89
TPSA152.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.74
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)/N=C(\N)NC(=O)N1CC[C@H]2C(=C(C(=O)OCC=C)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]23)C1.
What is the InChIKey of 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?
The InChIKey is BUUCTLGYLFMCFA-PIKOESSRSA-N. The full InChI is InChI=1S/C27H41N5O7Si/c1-9-13-37-23(34)21-18-15-31(25(35)29-24(28)30-26(36)38-14-10-2)12-11-17(18)20-19(22(33)32(20)21)16(3)39-40(7,8)27(4,5)6/h9-10,16-17,19-20H,1-2,11-15H2,3-8H3,(H3,28,29,30,35,36)/t16-,17+,19-,20-/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-[[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]carbamoyl]-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-[[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]carbamoyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate has a molecular weight of 575.74 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]carbamoyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate is sourced from PubChem (CID 10745726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).