(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]-2-hydroxy-2-phenylacetamide

C31H28FN3O6 — CID 172508362

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]-2-hydroxy-2-phenylacetamide

(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]-2-hydroxy-2-phenylacetamide (PubChem CID 172508362) has the molecular formula C31H28FN3O6 and a molecular weight of 557.58 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]-2-hydroxy-2-phenylacetamide.

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]-2-hydroxy-2-phenylacetamide
• PubChem CID: 172508362
• Molecular Formula: C31H28FN3O6
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.20
• 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]-2-hydroxy-2-phenylacetamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2[C@H](C)NC(=O)[C@H](O)c1ccccc1
• InChI: InChI=1S/C31H28FN3O6/c1-4-31(40)21-11-24-26-19(13-35(24)29(38)20(21)14-41-30(31)39)25(18-10-15(2)22(32)12-23(18)34-26)16(3)33-28(37)27(36)17-8-6-5-7-9-17/h5-12,16,27,36,40H,4,13-14H2,1-3H3,(H,33,37)/t16-,27+,31-/m0/s1
• InChIKey: KFMRZUXXTCSOPX-YUBSYSMPSA-N
• XLogP: 3.44
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	3.44
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]-2-hydroxy-2-phenylacetamide?

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]-2-hydroxy-2-phenylacetamide (CID 172508362) 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]-2-hydroxy-2-phenylacetamide.

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]-2-hydroxy-2-phenylacetamide?

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]-2-hydroxy-2-phenylacetamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2[C@H](C)NC(=O)[C@H](O)c1ccccc1.

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]-2-hydroxy-2-phenylacetamide?

The InChIKey is KFMRZUXXTCSOPX-YUBSYSMPSA-N. The full InChI is InChI=1S/C31H28FN3O6/c1-4-31(40)21-11-24-26-19(13-35(24)29(38)20(21)14-41-30(31)39)25(18-10-15(2)22(32)12-23(18)34-26)16(3)33-28(37)27(36)17-8-6-5-7-9-17/h5-12,16,27,36,40H,4,13-14H2,1-3H3,(H,33,37)/t16-,27+,31-/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]-2-hydroxy-2-phenylacetamide?

(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]-2-hydroxy-2-phenylacetamide has a molecular weight of 557.58 g/mol, XLogP of 3.44, 5 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]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 172508362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).