tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide

C45H46F6N6O13 — CID 160528639

About tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide

tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide (PubChem CID 160528639) has the molecular formula C45H46F6N6O13 and a molecular weight of 992.88 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
• PubChem CID: 160528639
• Molecular Formula: C45H46F6N6O13
• Molecular Weight: 992.88 g/mol
• Exact Mass: 992.30
• IUPAC Name: tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
• SMILES: CN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2[C@@H]2COC[C@H]21.COc1c(C)n([C@@H]2COC[C@H]2N(C)C(=O)OC(C)(C)C)cc(C(=O)NCc2c(F)cc(F)cc2F)c1=O.O=C=O
• InChI: InChI=1S/C25H30F3N3O6.C19H16F3N3O5.CO2/c1-13-22(35-6)21(32)16(23(33)29-9-15-17(27)7-14(26)8-18(15)28)10-31(13)20-12-36-11-19(20)30(5)24(34)37-25(2,3)4;1-24-13-6-30-7-14(13)25-5-10(16(26)17(27)15(25)19(24)29)18(28)23-4-9-11(21)2-8(20)3-12(9)22;2-1-3/h7-8,10,19-20H,9,11-12H2,1-6H3,(H,29,33);2-3,5,13-14,27H,4,6-7H2,1H3,(H,23,28);/t19-,20-;13-,14-;/m11./s1
• InChIKey: QVFWNHZIXQCZNH-LPWNCUIXSA-N
• XLogP: 3.66
• TPSA: 234.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.88
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide?

The IUPAC name of tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide (CID 160528639) is tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide.

What is the SMILES notation for tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide?

The canonical SMILES for tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide is CN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2[C@@H]2COC[C@H]21.COc1c(C)n([C@@H]2COC[C@H]2N(C)C(=O)OC(C)(C)C)cc(C(=O)NCc2c(F)cc(F)cc2F)c1=O.O=C=O.

What is the InChIKey of tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide?

The InChIKey is QVFWNHZIXQCZNH-LPWNCUIXSA-N. The full InChI is InChI=1S/C25H30F3N3O6.C19H16F3N3O5.CO2/c1-13-22(35-6)21(32)16(23(33)29-9-15-17(27)7-14(26)8-18(15)28)10-31(13)20-12-36-11-19(20)30(5)24(34)37-25(2,3)4;1-24-13-6-30-7-14(13)25-5-10(16(26)17(27)15(25)19(24)29)18(28)23-4-9-11(21)2-8(20)3-12(9)22;2-1-3/h7-8,10,19-20H,9,11-12H2,1-6H3,(H,29,33);2-3,5,13-14,27H,4,6-7H2,1H3,(H,23,28);/t19-,20-;13-,14-;/m11./s1.

What are the key properties of tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide?

tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide has a molecular weight of 992.88 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4S)-4-[3-methoxy-2-methyl-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]oxolan-3-yl]-N-methylcarbamate;carbon dioxide;(2S,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide is sourced from PubChem (CID 160528639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).