(4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid

C37H41F5N6O9 — CID 178163831

About (4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid

(4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid (PubChem CID 178163831) has the molecular formula C37H41F5N6O9 and a molecular weight of 808.76 g/mol. Its IUPAC name is (4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid
• PubChem CID: 178163831
• Molecular Formula: C37H41F5N6O9
• Molecular Weight: 808.76 g/mol
• Exact Mass: 808.29
• IUPAC Name: (4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid
• SMILES: CNC(=O)c1nc2c3c(nc(-c4cc(NC(=O)OC(C)(C)C)cc(F)c4OC(F)(F)F)c(F)c3c1C)O[C@@H](C)[C@@H]1[C@@H]3CC[C@](C(=O)O)(CN21)N3C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H41F5N6O9/c1-15-21-22-28(45-24(15)29(49)43-9)47-14-36(31(50)51)11-10-20(48(36)33(53)57-35(6,7)8)26(47)16(2)54-30(22)46-25(23(21)39)18-12-17(44-32(52)56-34(3,4)5)13-19(38)27(18)55-37(40,41)42/h12-13,16,20,26H,10-11,14H2,1-9H3,(H,43,49)(H,44,52)(H,50,51)/t16-,20-,26+,36+/m0/s1
• InChIKey: SGQSNKBKPLOAIF-NWAFEUJVSA-N
• XLogP: 6.68
• TPSA: 181.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.76
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid?

The IUPAC name of (4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid (CID 178163831) is (4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid.

What is the SMILES notation for (4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid?

The canonical SMILES for (4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid is CNC(=O)c1nc2c3c(nc(-c4cc(NC(=O)OC(C)(C)C)cc(F)c4OC(F)(F)F)c(F)c3c1C)O[C@@H](C)[C@@H]1[C@@H]3CC[C@](C(=O)O)(CN21)N3C(=O)OC(C)(C)C.

What is the InChIKey of (4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid?

The InChIKey is SGQSNKBKPLOAIF-NWAFEUJVSA-N. The full InChI is InChI=1S/C37H41F5N6O9/c1-15-21-22-28(45-24(15)29(49)43-9)47-14-36(31(50)51)11-10-20(48(36)33(53)57-35(6,7)8)26(47)16(2)54-30(22)46-25(23(21)39)18-12-17(44-32(52)56-34(3,4)5)13-19(38)27(18)55-37(40,41)42/h12-13,16,20,26H,10-11,14H2,1-9H3,(H,43,49)(H,44,52)(H,50,51)/t16-,20-,26+,36+/m0/s1.

What are the key properties of (4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid?

(4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid has a molecular weight of 808.76 g/mol, XLogP of 6.68, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S,9S)-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(methylcarbamoyl)-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4-carboxylic acid is sourced from PubChem (CID 178163831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).