methyl (14S)-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

C32H46F3N5O8Si — CID 123484435

About methyl (14S)-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 (14S)-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 123484435) has the molecular formula C32H46F3N5O8Si and a molecular weight of 713.83 g/mol. Its IUPAC name is methyl (14S)-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 (14S)-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: 123484435
• Molecular Formula: C32H46F3N5O8Si
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.31
• IUPAC Name: methyl (14S)-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(C(=O)OC)CCCC[C@H](NC(=O)OC(C)(C)C)c1nc-2cn1COCC[Si](C)(C)C
• InChI: InChI=1S/C32H46F3N5O8Si/c1-31(2,3)48-30(44)38-22-11-9-10-12-24(27(41)45-4)40(28(42)32(33,34)35)25-17-20(36-29(43)46-5)13-14-21(25)23-18-39(26(22)37-23)19-47-15-16-49(6,7)8/h13-14,17-18,22,24H,9-12,15-16,19H2,1-8H3,(H,36,43)(H,38,44)/t22-,24?/m0/s1
• InChIKey: UCQGTIOAEJFKKC-OWJIYDKWSA-N
• XLogP: 6.62
• TPSA: 150.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (14S)-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 (14S)-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 123484435) is methyl (14S)-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 (14S)-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 (14S)-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(C(=O)OC)CCCC[C@H](NC(=O)OC(C)(C)C)c1nc-2cn1COCC[Si](C)(C)C.

What is the InChIKey of methyl (14S)-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 UCQGTIOAEJFKKC-OWJIYDKWSA-N. The full InChI is InChI=1S/C32H46F3N5O8Si/c1-31(2,3)48-30(44)38-22-11-9-10-12-24(27(41)45-4)40(28(42)32(33,34)35)25-17-20(36-29(43)46-5)13-14-21(25)23-18-39(26(22)37-23)19-47-15-16-49(6,7)8/h13-14,17-18,22,24H,9-12,15-16,19H2,1-8H3,(H,36,43)(H,38,44)/t22-,24?/m0/s1.

What are the key properties of methyl (14S)-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 (14S)-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 713.83 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (14S)-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 123484435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).