(2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H44FN3O5 — CID 118319905

About (2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118319905) has the molecular formula C37H44FN3O5 and a molecular weight of 629.77 g/mol. Its IUPAC name is (2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118319905
• Molecular Formula: C37H44FN3O5
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.33
• IUPAC Name: (2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc3cn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCC[C@H](C)Oc1cc(F)ccc1-c1cccc-3c1
• InChI: InChI=1S/C37H44FN3O5/c1-23-19-31-39-29-22-41(31)34(32(23)33(35(42)43)46-36(3,4)5)40-16-14-37(6,15-17-40)44-18-8-9-24(2)45-30-21-27(38)12-13-28(30)25-10-7-11-26(29)20-25/h7,10-13,19-22,24,33H,8-9,14-18H2,1-6H3,(H,42,43)/t24-,33-/m0/s1
• InChIKey: XDKRROXGFKZPOC-RBBQXQBVSA-N
• XLogP: 7.99
• TPSA: 85.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118319905) is (2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc3cn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCC[C@H](C)Oc1cc(F)ccc1-c1cccc-3c1.

What is the InChIKey of (2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is XDKRROXGFKZPOC-RBBQXQBVSA-N. The full InChI is InChI=1S/C37H44FN3O5/c1-23-19-31-39-29-22-41(31)34(32(23)33(35(42)43)46-36(3,4)5)40-16-14-37(6,15-17-40)44-18-8-9-24(2)45-30-21-27(38)12-13-28(30)25-10-7-11-26(29)20-25/h7,10-13,19-22,24,33H,8-9,14-18H2,1-6H3,(H,42,43)/t24-,33-/m0/s1.

What are the key properties of (2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 629.77 g/mol, XLogP of 7.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118319905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).