2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate

C38H50N7O7Si+ — CID 123462004

IUPAC2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate
SMILESC=CCCCOC(=O)NC(C(=O)[N+]1(C(=O)OCC[Si](C)(C)C)C[C@H](Oc2nc(On3nnc4ccccc43)nc3ccc(C=C)cc23)CC1C)C(C)C
InChIInChI=1S/C38H49N7O7Si/c1-9-11-14-19-49-37(47)40-33(25(3)4)35(46)45(38(48)50-20-21-53(6,7)8)24-28(22-26(45)5)51-34-29-23-27(10-2)17-18-30(29)39-36(41-34)52-44-32-16-13-12-15-31(32)42-43-44/h9-10,12-13,15-18,23,25-26,28,33H,1-2,11,14,19-22,24H2,3-8H3/p+1/t26?,28-,33?,45?/m1/s1
InChIKeyPIJZIPWWEZQSOH-ZHEOVFHQSA-O
MW744.95 g/mol
LogP6.93
Rot. Bonds15

About 2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate

2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate (PubChem CID 123462004) has the molecular formula C38H50N7O7Si+ and a molecular weight of 744.95 g/mol. Its IUPAC name is 2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate
PubChem CID123462004
Molecular FormulaC38H50N7O7Si+
Molecular Weight744.95 g/mol
Exact Mass744.35
IUPAC Name2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate
SMILESC=CCCCOC(=O)NC(C(=O)[N+]1(C(=O)OCC[Si](C)(C)C)C[C@H](Oc2nc(On3nnc4ccccc43)nc3ccc(C=C)cc23)CC1C)C(C)C
InChIInChI=1S/C38H49N7O7Si/c1-9-11-14-19-49-37(47)40-33(25(3)4)35(46)45(38(48)50-20-21-53(6,7)8)24-28(22-26(45)5)51-34-29-23-27(10-2)17-18-30(29)39-36(41-34)52-44-32-16-13-12-15-31(32)42-43-44/h9-10,12-13,15-18,23,25-26,28,33H,1-2,11,14,19-22,24H2,3-8H3/p+1/t26?,28-,33?,45?/m1/s1
InChIKeyPIJZIPWWEZQSOH-ZHEOVFHQSA-O
XLogP6.93
TPSA156.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.95
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate
CID 123394095
methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate
CID 91057354
methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 123319321
methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 145379374
(2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 68613130
2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid
CID 59617538
dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide
CID 161145806
ethyl (2R)-2-benzamido-2-(benzotriazol-1-yl)acetate
CID 40525614
benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 5135401
(6-aminobenzotriazol-1-yl) 2-trimethylsilylethyl carbonate
CID 140845960
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
benzotriazol-1-yl 3-methylbutyl carbonate
CID 91380083

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate (CID 123462004) is 2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate is C=CCCCOC(=O)NC(C(=O)[N+]1(C(=O)OCC[Si](C)(C)C)C[C@H](Oc2nc(On3nnc4ccccc43)nc3ccc(C=C)cc23)CC1C)C(C)C.
What is the InChIKey of 2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate?
The InChIKey is PIJZIPWWEZQSOH-ZHEOVFHQSA-O. The full InChI is InChI=1S/C38H49N7O7Si/c1-9-11-14-19-49-37(47)40-33(25(3)4)35(46)45(38(48)50-20-21-53(6,7)8)24-28(22-26(45)5)51-34-29-23-27(10-2)17-18-30(29)39-36(41-34)52-44-32-16-13-12-15-31(32)42-43-44/h9-10,12-13,15-18,23,25-26,28,33H,1-2,11,14,19-22,24H2,3-8H3/p+1/t26?,28-,33?,45?/m1/s1.
What are the key properties of 2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate?
2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 744.95 g/mol, XLogP of 6.93, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 123462004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).