(2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C58H53ClF2N2O8 — CID 129163444

About (2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129163444) has the molecular formula C58H53ClF2N2O8 and a molecular weight of 979.52 g/mol. Its IUPAC name is (2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 129163444
• Molecular Formula: C58H53ClF2N2O8
• Molecular Weight: 979.52 g/mol
• Exact Mass: 978.35
• IUPAC Name: (2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCc1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CC(c3c(Cl)c(F)cc5c(-c6ccc7c8c(ccnc68)CCO7)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc35)O4)c2cc1F
• InChI: InChI=1S/C58H53ClF2N2O8/c1-10-29-23-32-21-27(2)43(53(55(64)65)70-57(4,5)6)47(35(32)25-38(29)60)33-12-14-41-46-31(16-19-63-52(33)46)24-42(69-41)49-36-22-28(3)44(54(56(66)67)71-58(7,8)9)48(37(36)26-39(61)50(49)59)34-11-13-40-45-30(17-20-68-40)15-18-62-51(34)45/h11-16,18-19,21-23,25-26,42,53-54H,10,17,20,24H2,1-9H3,(H,64,65)(H,66,67)/t42?,53-,54-/m0/s1
• InChIKey: JJQNDGGDPDARHA-LSCIYHBPSA-N
• XLogP: 14.03
• TPSA: 137.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.52
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129163444) is (2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCc1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CC(c3c(Cl)c(F)cc5c(-c6ccc7c8c(ccnc68)CCO7)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc35)O4)c2cc1F.

What is the InChIKey of (2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is JJQNDGGDPDARHA-LSCIYHBPSA-N. The full InChI is InChI=1S/C58H53ClF2N2O8/c1-10-29-23-32-21-27(2)43(53(55(64)65)70-57(4,5)6)47(35(32)25-38(29)60)33-12-14-41-46-31(16-19-63-52(33)46)24-42(69-41)49-36-22-28(3)44(54(56(66)67)71-58(7,8)9)48(37(36)26-39(61)50(49)59)34-11-13-40-45-30(17-20-68-40)15-18-62-51(34)45/h11-16,18-19,21-23,25-26,42,53-54H,10,17,20,24H2,1-9H3,(H,64,65)(H,66,67)/t42?,53-,54-/m0/s1.

What are the key properties of (2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 979.52 g/mol, XLogP of 14.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129163444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).