tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C57H61F8IN8O12 — CID 163798296

About tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 163798296) has the molecular formula C57H61F8IN8O12 and a molecular weight of 1329.05 g/mol. Its IUPAC name is tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 163798296
• Molecular Formula: C57H61F8IN8O12
• Molecular Weight: 1329.05 g/mol
• Exact Mass: 1328.33
• IUPAC Name: tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: C=CC[C@@H](C)Oc1nc(-c2nnc(C(O)(c3cc(I)ccc3F)C(F)(F)F)o2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C.Cc1cc(NC(=O)OC(C)(C)C)c2nc1O[C@H](C)CC=Cc1ccc(F)c(c1)C(O)(C(F)(F)F)c1nnc-2o1
• InChI: InChI=1S/C31H35F4IN4O7.C26H26F4N4O5/c1-10-11-17(3)44-23-16(2)14-21(40(26(41)46-28(4,5)6)27(42)47-29(7,8)9)22(37-23)24-38-39-25(45-24)30(43,31(33,34)35)19-15-18(36)12-13-20(19)32;1-13-11-18(31-23(35)39-24(3,4)5)19-21-33-34-22(38-21)25(36,26(28,29)30)16-12-15(9-10-17(16)27)8-6-7-14(2)37-20(13)32-19/h10,12-15,17,43H,1,11H2,2-9H3;6,8-12,14,36H,7H2,1-5H3,(H,31,35)/t17-,30?;14-,25?/m11/s1
• InChIKey: NCTBVEUJCDPMMJ-ZSNKRKKASA-N
• XLogP: 13.91
• TPSA: 256.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.05
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 163798296) is tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=CC[C@@H](C)Oc1nc(-c2nnc(C(O)(c3cc(I)ccc3F)C(F)(F)F)o2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C.Cc1cc(NC(=O)OC(C)(C)C)c2nc1O[C@H](C)CC=Cc1ccc(F)c(c1)C(O)(C(F)(F)F)c1nnc-2o1.

What is the InChIKey of tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is NCTBVEUJCDPMMJ-ZSNKRKKASA-N. The full InChI is InChI=1S/C31H35F4IN4O7.C26H26F4N4O5/c1-10-11-17(3)44-23-16(2)14-21(40(26(41)46-28(4,5)6)27(42)47-29(7,8)9)22(37-23)24-38-39-25(45-24)30(43,31(33,34)35)19-15-18(36)12-13-20(19)32;1-13-11-18(31-23(35)39-24(3,4)5)19-21-33-34-22(38-21)25(36,26(28,29)30)16-12-15(9-10-17(16)27)8-6-7-14(2)37-20(13)32-19/h10,12-15,17,43H,1,11H2,2-9H3;6,8-12,14,36H,7H2,1-5H3,(H,31,35)/t17-,30?;14-,25?/m11/s1.

What are the key properties of tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1329.05 g/mol, XLogP of 13.91, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 163798296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).