(2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide

C26H23F4N3O6 — CID 172508445

About (2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide

(2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 172508445) has the molecular formula C26H23F4N3O6 and a molecular weight of 549.48 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide
• PubChem CID: 172508445
• Molecular Formula: C26H23F4N3O6
• Molecular Weight: 549.48 g/mol
• Exact Mass: 549.15
• IUPAC Name: (2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2[C@H](C)NC(=O)[C@@H](O)C(F)(F)F
• InChI: InChI=1S/C26H23F4N3O6/c1-4-25(38)15-6-18-20-13(8-33(18)23(36)14(15)9-39-24(25)37)19(11(3)31-22(35)21(34)26(28,29)30)12-5-10(2)16(27)7-17(12)32-20/h5-7,11,21,34,38H,4,8-9H2,1-3H3,(H,31,35)/t11-,21+,25-/m0/s1
• InChIKey: GUVFOQBVCHONPP-PUKLPLEUSA-N
• XLogP: 2.63
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The IUPAC name of (2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 172508445) is (2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide.

What is the SMILES notation for (2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The canonical SMILES for (2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2[C@H](C)NC(=O)[C@@H](O)C(F)(F)F.

What is the InChIKey of (2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The InChIKey is GUVFOQBVCHONPP-PUKLPLEUSA-N. The full InChI is InChI=1S/C26H23F4N3O6/c1-4-25(38)15-6-18-20-13(8-33(18)23(36)14(15)9-39-24(25)37)19(11(3)31-22(35)21(34)26(28,29)30)12-5-10(2)16(27)7-17(12)32-20/h5-7,11,21,34,38H,4,8-9H2,1-3H3,(H,31,35)/t11-,21+,25-/m0/s1.

What are the key properties of (2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide?

(2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 549.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 172508445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).