methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate

C35H35FN4O8 — CID 157423780

About methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate

methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate (PubChem CID 157423780) has the molecular formula C35H35FN4O8 and a molecular weight of 658.68 g/mol. Its IUPAC name is methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
• PubChem CID: 157423780
• Molecular Formula: C35H35FN4O8
• Molecular Weight: 658.68 g/mol
• Exact Mass: 658.24
• IUPAC Name: methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1coc(-c2nc3oc2[C@@]24c5ccccc5NC2Oc2c(F)cc(cc24)C[C@H](CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1
• InChI: InChI=1S/C35H35FN4O8/c1-15(2)25-32-40-26(31-37-23(14-46-31)33(44)45-5)29(48-32)35-19-8-6-7-9-22(19)38-34(35)47-28-20(35)11-17(12-21(28)36)10-18(30(43)39-25)13-24(41)27(42)16(3)4/h6-9,11-12,14-16,18,25,27,34,38,42H,10,13H2,1-5H3,(H,39,43)/t18-,25+,27+,34?,35+/m1/s1
• InChIKey: BPSKAPNVTLAWET-XZUROKNNSA-N
• XLogP: 4.70
• TPSA: 166.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate (CID 157423780) is methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(-c2nc3oc2[C@@]24c5ccccc5NC2Oc2c(F)cc(cc24)C[C@H](CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1.

What is the InChIKey of methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

The InChIKey is BPSKAPNVTLAWET-XZUROKNNSA-N. The full InChI is InChI=1S/C35H35FN4O8/c1-15(2)25-32-40-26(31-37-23(14-46-31)33(44)45-5)29(48-32)35-19-8-6-7-9-22(19)38-34(35)47-28-20(35)11-17(12-21(28)36)10-18(30(43)39-25)13-24(41)27(42)16(3)4/h6-9,11-12,14-16,18,25,27,34,38,42H,10,13H2,1-5H3,(H,39,43)/t18-,25+,27+,34?,35+/m1/s1.

What are the key properties of methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 658.68 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,16R,19S)-12-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 157423780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).