methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate

C28H37F3N6O6Si — CID 140644764

IUPACmethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate
SMILESCOC(=O)Nc1ccc2c(c1)N(C(=O)C(F)(F)F)[C@@H](C(=O)OC)CCCC[C@H](N)c1nc-2c(C#N)n1COCC[Si](C)(C)C
InChIInChI=1S/C28H37F3N6O6Si/c1-41-25(38)20-9-7-6-8-19(33)24-35-23(22(15-32)36(24)16-43-12-13-44(3,4)5)18-11-10-17(34-27(40)42-2)14-21(18)37(20)26(39)28(29,30)31/h10-11,14,19-20H,6-9,12-13,16,33H2,1-5H3,(H,34,40)/t19-,20+/m0/s1
InChIKeySSMVZIPTQQLLKX-VQTJNVASSA-N
MW638.72 g/mol
LogP4.92
Rot. Bonds7

About methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate

methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate (PubChem CID 140644764) has the molecular formula C28H37F3N6O6Si and a molecular weight of 638.72 g/mol. Its IUPAC name is methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate.

Molecular Properties

Compound Namemethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate
PubChem CID140644764
Molecular FormulaC28H37F3N6O6Si
Molecular Weight638.72 g/mol
Exact Mass638.25
IUPAC Namemethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate
SMILESCOC(=O)Nc1ccc2c(c1)N(C(=O)C(F)(F)F)[C@@H](C(=O)OC)CCCC[C@H](N)c1nc-2c(C#N)n1COCC[Si](C)(C)C
InChIInChI=1S/C28H37F3N6O6Si/c1-41-25(38)20-9-7-6-8-19(33)24-35-23(22(15-32)36(24)16-43-12-13-44(3,4)5)18-11-10-17(34-27(40)42-2)14-21(18)37(20)26(39)28(29,30)31/h10-11,14,19-20H,6-9,12-13,16,33H2,1-5H3,(H,34,40)/t19-,20+/m0/s1
InChIKeySSMVZIPTQQLLKX-VQTJNVASSA-N
XLogP4.92
TPSA161.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.72
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate?
The IUPAC name of methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate (CID 140644764) is methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate.
What is the SMILES notation for methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate?
The canonical SMILES for methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate is COC(=O)Nc1ccc2c(c1)N(C(=O)C(F)(F)F)[C@@H](C(=O)OC)CCCC[C@H](N)c1nc-2c(C#N)n1COCC[Si](C)(C)C.
What is the InChIKey of methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate?
The InChIKey is SSMVZIPTQQLLKX-VQTJNVASSA-N. The full InChI is InChI=1S/C28H37F3N6O6Si/c1-41-25(38)20-9-7-6-8-19(33)24-35-23(22(15-32)36(24)16-43-12-13-44(3,4)5)18-11-10-17(34-27(40)42-2)14-21(18)37(20)26(39)28(29,30)31/h10-11,14,19-20H,6-9,12-13,16,33H2,1-5H3,(H,34,40)/t19-,20+/m0/s1.
What are the key properties of methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate?
methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate has a molecular weight of 638.72 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate is sourced from PubChem (CID 140644764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).