4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate

C36H44N4O8 — CID 166011568

About 4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate

4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate (PubChem CID 166011568) has the molecular formula C36H44N4O8 and a molecular weight of 660.77 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate
• PubChem CID: 166011568
• Molecular Formula: C36H44N4O8
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.32
• IUPAC Name: 4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4C[C@H](C)C(C(=O)OC(C)(C)C)C[C@H]4C)ccc3nc2-1
• InChI: InChI=1S/C36H44N4O8/c1-9-36(45)26-14-28-30-21(16-40(28)31(41)25(26)18-46-33(36)43)13-23-24(17-38(7)8)29(11-10-27(23)37-30)47-34(44)39-15-19(2)22(12-20(39)3)32(42)48-35(4,5)6/h10-11,13-14,19-20,22,45H,9,12,15-18H2,1-8H3/t19-,20+,22?,36-/m0/s1
• InChIKey: HMUDGVJLNNSDAX-HZVJKDGASA-N
• XLogP: 4.33
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate?

The IUPAC name of 4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate (CID 166011568) is 4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate.

What is the SMILES notation for 4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate?

The canonical SMILES for 4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4C[C@H](C)C(C(=O)OC(C)(C)C)C[C@H]4C)ccc3nc2-1.

What is the InChIKey of 4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate?

The InChIKey is HMUDGVJLNNSDAX-HZVJKDGASA-N. The full InChI is InChI=1S/C36H44N4O8/c1-9-36(45)26-14-28-30-21(16-40(28)31(41)25(26)18-46-33(36)43)13-23-24(17-38(7)8)29(11-10-27(23)37-30)47-34(44)39-15-19(2)22(12-20(39)3)32(42)48-35(4,5)6/h10-11,13-14,19-20,22,45H,9,12,15-18H2,1-8H3/t19-,20+,22?,36-/m0/s1.

What are the key properties of 4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate?

4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate has a molecular weight of 660.77 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-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-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 166011568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).