(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-carboxylic acid

C27H35F3N6O6Si — CID 90200266

IUPAC(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-carboxylic acid
SMILESCOC(=O)Nc1ccc2c(c1)N(C(=O)C(F)(F)F)[C@@H](C(=O)O)CCCC[C@H](N)c1nc-2c(C#N)n1COCC[Si](C)(C)C
InChIInChI=1S/C27H35F3N6O6Si/c1-41-26(40)33-16-9-10-17-20(13-16)36(25(39)27(28,29)30)19(24(37)38)8-6-5-7-18(32)23-34-22(17)21(14-31)35(23)15-42-11-12-43(2,3)4/h9-10,13,18-19H,5-8,11-12,15,32H2,1-4H3,(H,33,40)(H,37,38)/t18-,19+/m0/s1
InChIKeyUWMRPDSRZQEHPL-RBUKOAKNSA-N
MW624.69 g/mol
LogP4.83
Rot. Bonds7

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 90200266) has the molecular formula C27H35F3N6O6Si and a molecular weight of 624.69 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID90200266
Molecular FormulaC27H35F3N6O6Si
Molecular Weight624.69 g/mol
Exact Mass624.23
IUPAC Name(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-carboxylic acid
SMILESCOC(=O)Nc1ccc2c(c1)N(C(=O)C(F)(F)F)[C@@H](C(=O)O)CCCC[C@H](N)c1nc-2c(C#N)n1COCC[Si](C)(C)C
InChIInChI=1S/C27H35F3N6O6Si/c1-41-26(40)33-16-9-10-17-20(13-16)36(25(39)27(28,29)30)19(24(37)38)8-6-5-7-18(32)23-34-22(17)21(14-31)35(23)15-42-11-12-43(2,3)4/h9-10,13,18-19H,5-8,11-12,15,32H2,1-4H3,(H,33,40)(H,37,38)/t18-,19+/m0/s1
InChIKeyUWMRPDSRZQEHPL-RBUKOAKNSA-N
XLogP4.83
TPSA172.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 90200266) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is COC(=O)Nc1ccc2c(c1)N(C(=O)C(F)(F)F)[C@@H](C(=O)O)CCCC[C@H](N)c1nc-2c(C#N)n1COCC[Si](C)(C)C.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is UWMRPDSRZQEHPL-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H35F3N6O6Si/c1-41-26(40)33-16-9-10-17-20(13-16)36(25(39)27(28,29)30)19(24(37)38)8-6-5-7-18(32)23-34-22(17)21(14-31)35(23)15-42-11-12-43(2,3)4/h9-10,13,18-19H,5-8,11-12,15,32H2,1-4H3,(H,33,40)(H,37,38)/t18-,19+/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 624.69 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 90200266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).