methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C39H49FN4O5 — CID 144908264

About methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 144908264) has the molecular formula C39H49FN4O5 and a molecular weight of 672.84 g/mol. Its IUPAC name is methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 144908264
• Molecular Formula: C39H49FN4O5
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.37
• IUPAC Name: methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc3cn2c1N1CCC(C)(CC1)OCCCC[C@H](N)Oc1cc(C)c(F)cc1-c1cccc-3c1
• InChI: InChI=1S/C39H49FN4O5/c1-24-19-31-28(22-29(24)40)26-11-10-12-27(21-26)30-23-44-33(42-30)20-25(2)34(35(37(45)46-7)49-38(3,4)5)36(44)43-16-14-39(6,15-17-43)47-18-9-8-13-32(41)48-31/h10-12,19-23,32,35H,8-9,13-18,41H2,1-7H3/t32-,35+/m1/s1
• InChIKey: FXXKJZRBNIZRRF-LDNVYYCDSA-N
• XLogP: 7.68
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.84
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 144908264) is methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc3cn2c1N1CCC(C)(CC1)OCCCC[C@H](N)Oc1cc(C)c(F)cc1-c1cccc-3c1.

What is the InChIKey of methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is FXXKJZRBNIZRRF-LDNVYYCDSA-N. The full InChI is InChI=1S/C39H49FN4O5/c1-24-19-31-28(22-29(24)40)26-11-10-12-27(21-26)30-23-44-33(42-30)20-25(2)34(35(37(45)46-7)49-38(3,4)5)36(44)43-16-14-39(6,15-17-43)47-18-9-8-13-32(41)48-31/h10-12,19-23,32,35H,8-9,13-18,41H2,1-7H3/t32-,35+/m1/s1.

What are the key properties of methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 672.84 g/mol, XLogP of 7.68, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 144908264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).