[8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate

C30H31F3N4O9S — CID 59823404

About [8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate

[8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 59823404) has the molecular formula C30H31F3N4O9S and a molecular weight of 680.66 g/mol. Its IUPAC name is [8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

• Compound Name: [8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
• PubChem CID: 59823404
• Molecular Formula: C30H31F3N4O9S
• Molecular Weight: 680.66 g/mol
• Exact Mass: 680.18
• IUPAC Name: [8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
• SMILES: CCC1(OC(=O)CNC(=O)C(F)(F)F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OS(=O)(=O)C(C)C)ccc3nc2-1
• InChI: InChI=1S/C30H31F3N4O9S/c1-6-29(45-24(38)11-34-27(40)30(31,32)33)20-10-22-25-16(12-37(22)26(39)19(20)14-44-28(29)41)9-17-18(13-36(4)5)23(8-7-21(17)35-25)46-47(42,43)15(2)3/h7-10,15H,6,11-14H2,1-5H3,(H,34,40)
• InChIKey: CFIAHLDLXLLBOO-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 163.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.66
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?

The IUPAC name of [8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 59823404) is [8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate.

What is the SMILES notation for [8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?

The canonical SMILES for [8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate is CCC1(OC(=O)CNC(=O)C(F)(F)F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OS(=O)(=O)C(C)C)ccc3nc2-1.

What is the InChIKey of [8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?

The InChIKey is CFIAHLDLXLLBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O9S/c1-6-29(45-24(38)11-34-27(40)30(31,32)33)20-10-22-25-16(12-37(22)26(39)19(20)14-44-28(29)41)9-17-18(13-36(4)5)23(8-7-21(17)35-25)46-47(42,43)15(2)3/h7-10,15H,6,11-14H2,1-5H3,(H,34,40).

What are the key properties of [8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?

[8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 680.66 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(dimethylamino)methyl]-19-ethyl-14,18-dioxo-7-propan-2-ylsulfonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 59823404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).