methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate

C27H27FN4O8 — CID 172551423

About methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate

methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate (PubChem CID 172551423) has the molecular formula C27H27FN4O8 and a molecular weight of 554.53 g/mol. Its IUPAC name is methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate
• PubChem CID: 172551423
• Molecular Formula: C27H27FN4O8
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.18
• IUPAC Name: methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate
• SMILES: CC[C@@]1(OC(=O)NCCN)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2CC(=O)OC
• InChI: InChI=1S/C27H27FN4O8/c1-4-27(40-26(36)30-6-5-29)17-9-20-23-15(11-32(20)24(34)16(17)12-39-25(27)35)13(8-22(33)38-3)14-7-21(37-2)18(28)10-19(14)31-23/h7,9-10H,4-6,8,11-12,29H2,1-3H3,(H,30,36)/t27-/m0/s1
• InChIKey: STMDLGGSFGCFGS-MHZLTWQESA-N
• XLogP: 1.64
• TPSA: 161.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate?

The IUPAC name of methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate (CID 172551423) is methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate.

What is the SMILES notation for methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate?

The canonical SMILES for methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate is CC[C@@]1(OC(=O)NCCN)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2CC(=O)OC.

What is the InChIKey of methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate?

The InChIKey is STMDLGGSFGCFGS-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27FN4O8/c1-4-27(40-26(36)30-6-5-29)17-9-20-23-15(11-32(20)24(34)16(17)12-39-25(27)35)13(8-22(33)38-3)14-7-21(37-2)18(28)10-19(14)31-23/h7,9-10H,4-6,8,11-12,29H2,1-3H3,(H,30,36)/t27-/m0/s1.

What are the key properties of methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate?

methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate has a molecular weight of 554.53 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(19S)-19-(2-aminoethylcarbamoyloxy)-19-ethyl-6-fluoro-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]acetate is sourced from PubChem (CID 172551423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).