methyl (9R,14S)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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

C33H45F3N6O8Si — CID 87133127

About methyl (9R,14S)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 87133127) has the molecular formula C33H45F3N6O8Si and a molecular weight of 738.84 g/mol. Its IUPAC name is methyl (9R,14S)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 Name: methyl (9R,14S)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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: 87133127
• Molecular Formula: C33H45F3N6O8Si
• Molecular Weight: 738.84 g/mol
• Exact Mass: 738.30
• IUPAC Name: methyl (9R,14S)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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
• SMILES: COC(=O)Nc1ccc2c(c1)N(C(=O)C(F)(F)F)[C@@H](C(=O)OC)CCCC[C@H](NC(=O)OC(C)(C)C)c1nc-2c(C#N)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C33H45F3N6O8Si/c1-32(2,3)50-31(46)39-22-11-9-10-12-23(28(43)47-4)42(29(44)33(34,35)36)24-17-20(38-30(45)48-5)13-14-21(24)26-25(18-37)41(27(22)40-26)19-49-15-16-51(6,7)8/h13-14,17,22-23H,9-12,15-16,19H2,1-8H3,(H,38,45)(H,39,46)/t22-,23+/m0/s1
• InChIKey: MOALKKLSRVDORU-XZOQPEGZSA-N
• XLogP: 6.49
• TPSA: 174.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.84
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (9R,14S)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 87133127) is methyl (9R,14S)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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](NC(=O)OC(C)(C)C)c1nc-2c(C#N)n1COCC[Si](C)(C)C.

What is the InChIKey of methyl (9R,14S)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 MOALKKLSRVDORU-XZOQPEGZSA-N. The full InChI is InChI=1S/C33H45F3N6O8Si/c1-32(2,3)50-31(46)39-22-11-9-10-12-23(28(43)47-4)42(29(44)33(34,35)36)24-17-20(38-30(45)48-5)13-14-21(24)26-25(18-37)41(27(22)40-26)19-49-15-16-51(6,7)8/h13-14,17,22-23H,9-12,15-16,19H2,1-8H3,(H,38,45)(H,39,46)/t22-,23+/m0/s1.

What are the key properties of methyl (9R,14S)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 738.84 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9R,14S)-17-cyano-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 87133127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).