methyl (2R)-2-[[[2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate

C36H42F2N5O9P — CID 155104835

About methyl (2R)-2-[[[2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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 155104835) has the molecular formula C36H42F2N5O9P and a molecular weight of 757.73 g/mol. Its IUPAC name is methyl (2R)-2-[[[2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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: 155104835
• Molecular Formula: C36H42F2N5O9P
• Molecular Weight: 757.73 g/mol
• Exact Mass: 757.27
• IUPAC Name: methyl (2R)-2-[[[2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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)Oc1c2n(ccc1=O)N(C1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)C1COCCN1C2=O
• InChI: InChI=1S/C36H42F2N5O9P/c1-6-51-53(47,39-33(35(46)48-5)36(2,3)4)52-32-26(44)13-14-42-31(32)34(45)41-16-18-50-20-27(41)43(42)30-21-9-7-8-10-24(21)40-15-17-49-19-25(40)28-22(30)11-12-23(37)29(28)38/h7-14,25,27,30,33H,6,15-20H2,1-5H3,(H,39,47)/t25?,27?,30?,33-,53?/m0/s1
• InChIKey: NSXFUEDUIQOEPW-NGGNDWDXSA-N
• XLogP: 4.26
• TPSA: 141.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.73
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-3,3-dimethylbutanoate (CID 155104835) is methyl (2R)-2-[[[2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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)Oc1c2n(ccc1=O)N(C1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)C1COCCN1C2=O.

What is the InChIKey of methyl (2R)-2-[[[2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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 NSXFUEDUIQOEPW-NGGNDWDXSA-N. The full InChI is InChI=1S/C36H42F2N5O9P/c1-6-51-53(47,39-33(35(46)48-5)36(2,3)4)52-32-26(44)13-14-42-31(32)34(45)41-16-18-50-20-27(41)43(42)30-21-9-7-8-10-24(21)40-15-17-49-19-25(40)28-22(30)11-12-23(37)29(28)38/h7-14,25,27,30,33H,6,15-20H2,1-5H3,(H,39,47)/t25?,27?,30?,33-,53?/m0/s1.

What are the key properties of methyl (2R)-2-[[[2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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 757.73 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[[2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-9,12-dioxo-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 155104835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).