methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate

C29H26FN5O6 — CID 123368114

About methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate

methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate (PubChem CID 123368114) has the molecular formula C29H26FN5O6 and a molecular weight of 559.55 g/mol. Its IUPAC name is methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
• PubChem CID: 123368114
• Molecular Formula: C29H26FN5O6
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.19
• IUPAC Name: methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1coc(-c2nc3oc2[C@@]24c5cc(F)ccc5N[C@@H]2Oc2ccc(cc24)C[C@H](N)C(=O)N[C@H]3C(C)C)n1
• InChI: InChI=1S/C29H26FN5O6/c1-12(2)21-26-35-22(25-32-19(11-39-25)27(37)38-3)23(41-26)29-15-10-14(30)5-6-18(15)33-28(29)40-20-7-4-13(8-16(20)29)9-17(31)24(36)34-21/h4-8,10-12,17,21,28,33H,9,31H2,1-3H3,(H,34,36)/t17-,21-,28+,29-/m0/s1
• InChIKey: FZPAHNOCPITALF-DPGJJEDDSA-N
• XLogP: 3.43
• TPSA: 154.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate (CID 123368114) is methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(-c2nc3oc2[C@@]24c5cc(F)ccc5N[C@@H]2Oc2ccc(cc24)C[C@H](N)C(=O)N[C@H]3C(C)C)n1.

What is the InChIKey of methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

The InChIKey is FZPAHNOCPITALF-DPGJJEDDSA-N. The full InChI is InChI=1S/C29H26FN5O6/c1-12(2)21-26-35-22(25-32-19(11-39-25)27(37)38-3)23(41-26)29-15-10-14(30)5-6-18(15)33-28(29)40-20-7-4-13(8-16(20)29)9-17(31)24(36)34-21/h4-8,10-12,17,21,28,33H,9,31H2,1-3H3,(H,34,36)/t17-,21-,28+,29-/m0/s1.

What are the key properties of methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 559.55 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-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(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 123368114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).