2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one

C74H93F3N10O11S3 — CID 159861087

About 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one

2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one (PubChem CID 159861087) has the molecular formula C74H93F3N10O11S3 and a molecular weight of 1451.81 g/mol. Its IUPAC name is 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one.

Molecular Properties

• Compound Name: 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one
• PubChem CID: 159861087
• Molecular Formula: C74H93F3N10O11S3
• Molecular Weight: 1451.81 g/mol
• Exact Mass: 1450.61
• IUPAC Name: 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one
• SMILES: CC1(C)Nc2ccc(F)c(c2)[C@@]2(C)N=C(CC(=O)O1)C(C)(C)[S@@]1(=O)=NCC[C@@H]21.CCOc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(CC(=O)OC(C)(C)C)C(C)(C)[S@@]4(=O)=NCC[C@@H]34)c2)nc1.CCOc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)C(C)(C)[S@@]4(=O)=NCC[C@@H]34)c2)nc1
• InChI: InChI=1S/C30H38FN3O5S.C24H29FN4O3S.C20H26FN3O3S/c1-8-38-20-10-12-23(32-18-20)24(35)16-19-9-11-22(31)21(15-19)30(7)26-13-14-33-40(26,37)29(5,6)25(34-30)17-27(36)39-28(2,3)4;1-5-32-16-7-9-19(27-14-16)20(30)13-15-6-8-18(25)17(12-15)24(4)21-10-11-28-33(21,31)23(2,3)22(26)29-24;1-18(2)15-11-17(25)27-19(3,4)23-12-6-7-14(21)13(10-12)20(5,24-15)16-8-9-22-28(16,18)26/h9-12,15,18,26H,8,13-14,16-17H2,1-7H3;6-9,12,14,21H,5,10-11,13H2,1-4H3,(H2,26,29);6-7,10,16,23H,8-9,11H2,1-5H3/t26-,30+,40+;21-,24+,33+;16-,20+,28+/m000/s1
• InChIKey: NRDQLOJHYOODBQ-VEXFMIPMSA-N
• XLogP: 12.72
• TPSA: 294.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.81
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one?

The IUPAC name of 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one (CID 159861087) is 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one.

What is the SMILES notation for 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one?

The canonical SMILES for 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one is CC1(C)Nc2ccc(F)c(c2)[C@@]2(C)N=C(CC(=O)O1)C(C)(C)[S@@]1(=O)=NCC[C@@H]21.CCOc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(CC(=O)OC(C)(C)C)C(C)(C)[S@@]4(=O)=NCC[C@@H]34)c2)nc1.CCOc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)C(C)(C)[S@@]4(=O)=NCC[C@@H]34)c2)nc1.

What is the InChIKey of 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one?

The InChIKey is NRDQLOJHYOODBQ-VEXFMIPMSA-N. The full InChI is InChI=1S/C30H38FN3O5S.C24H29FN4O3S.C20H26FN3O3S/c1-8-38-20-10-12-23(32-18-20)24(35)16-19-9-11-22(31)21(15-19)30(7)26-13-14-33-40(26,37)29(5,6)25(34-30)17-27(36)39-28(2,3)4;1-5-32-16-7-9-19(27-14-16)20(30)13-15-6-8-18(25)17(12-15)24(4)21-10-11-28-33(21,31)23(2,3)22(26)29-24;1-18(2)15-11-17(25)27-19(3,4)23-12-6-7-14(21)13(10-12)20(5,24-15)16-8-9-22-28(16,18)26/h9-12,15,18,26H,8,13-14,16-17H2,1-7H3;6-9,12,14,21H,5,10-11,13H2,1-4H3,(H2,26,29);6-7,10,16,23H,8-9,11H2,1-5H3/t26-,30+,40+;21-,24+,33+;16-,20+,28+/m000/s1.

What are the key properties of 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one?

2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one has a molecular weight of 1451.81 g/mol, XLogP of 12.72, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-ethoxy-2-pyridinyl)ethanone;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-(5-ethoxy-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;(1R,14R,18S)-3-fluoro-1,8,8,13,13-pentamethyl-14-oxo-9-oxa-14λ6-thia-7,15,19-triazatetracyclo[10.6.1.12,6.014,18]icosa-2,4,6(20),12(19),14-pentaen-10-one is sourced from PubChem (CID 159861087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).