methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate

C36H40F2N5O8P — CID 155104628

About methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate

methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate (PubChem CID 155104628) has the molecular formula C36H40F2N5O8P and a molecular weight of 739.71 g/mol. Its IUPAC name is methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate
• PubChem CID: 155104628
• Molecular Formula: C36H40F2N5O8P
• Molecular Weight: 739.71 g/mol
• Exact Mass: 739.26
• IUPAC Name: methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate
• SMILES: CCOP(=O)(N[C@@H](C(=O)OC)C(C)(C)C)OC1=C2C(=O)N3CCOCC3N(C3c4ccccc4-n4cccc4-c4c3ccc(F)c4F)N2C=CC1O
• InChI: InChI=1S/C36H40F2N5O8P/c1-6-50-52(47,39-33(35(46)48-5)36(2,3)4)51-32-26(44)15-17-42-31(32)34(45)41-18-19-49-20-27(41)43(42)30-21-10-7-8-11-24(21)40-16-9-12-25(40)28-22(30)13-14-23(37)29(28)38/h7-17,26-27,30,33,44H,6,18-20H2,1-5H3,(H,39,47)/t26?,27?,30?,33-,52?/m0/s1
• InChIKey: OTMBUVMMSIAOPW-LLYSEPCJSA-N
• XLogP: 4.98
• TPSA: 135.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate?

The IUPAC name of methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate (CID 155104628) is methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate.

What is the SMILES notation for methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate?

The canonical SMILES for methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate is CCOP(=O)(N[C@@H](C(=O)OC)C(C)(C)C)OC1=C2C(=O)N3CCOCC3N(C3c4ccccc4-n4cccc4-c4c3ccc(F)c4F)N2C=CC1O.

What is the InChIKey of methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate?

The InChIKey is OTMBUVMMSIAOPW-LLYSEPCJSA-N. The full InChI is InChI=1S/C36H40F2N5O8P/c1-6-50-52(47,39-33(35(46)48-5)36(2,3)4)51-32-26(44)15-17-42-31(32)34(45)41-18-19-49-20-27(41)43(42)30-21-10-7-8-11-24(21)40-16-9-12-25(40)28-22(30)13-14-23(37)29(28)38/h7-17,26-27,30,33,44H,6,18-20H2,1-5H3,(H,39,47)/t26?,27?,30?,33-,52?/m0/s1.

What are the key properties of methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate?

methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate has a molecular weight of 739.71 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[[2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 155104628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).