(2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H40F2N4O5 — CID 153260274

About (2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 153260274) has the molecular formula C36H40F2N4O5 and a molecular weight of 646.74 g/mol. Its IUPAC name is (2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 153260274
• Molecular Formula: C36H40F2N4O5
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.30
• IUPAC Name: (2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC=C[C@H](C)Oc1cc(F)cc(F)c1-c1cccc-3c1
• InChI: InChI=1S/C36H40F2N4O5/c1-21-9-8-16-45-36(6)12-14-41(15-13-36)33-30(32(34(43)44)47-35(3,4)5)22(2)39-29-20-27(40-42(29)33)23-10-7-11-24(17-23)31-26(38)18-25(37)19-28(31)46-21/h7-11,17-21,32H,12-16H2,1-6H3,(H,43,44)/t21-,32-/m0/s1
• InChIKey: WVBZMKWIYXJZHA-MNAQKMTRSA-N
• XLogP: 7.30
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 153260274) is (2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC=C[C@H](C)Oc1cc(F)cc(F)c1-c1cccc-3c1.

What is the InChIKey of (2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is WVBZMKWIYXJZHA-MNAQKMTRSA-N. The full InChI is InChI=1S/C36H40F2N4O5/c1-21-9-8-16-45-36(6)12-14-41(15-13-36)33-30(32(34(43)44)47-35(3,4)5)22(2)39-29-20-27(40-42(29)33)23-10-7-11-24(17-23)31-26(38)18-25(37)19-28(31)46-21/h7-11,17-21,32H,12-16H2,1-6H3,(H,43,44)/t21-,32-/m0/s1.

What are the key properties of (2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 646.74 g/mol, XLogP of 7.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(22S)-16,18-difluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 153260274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).