(2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H42F2N4O6 — CID 123708020

About (2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123708020) has the molecular formula C33H42F2N4O6 and a molecular weight of 628.72 g/mol. Its IUPAC name is (2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123708020
• Molecular Formula: C33H42F2N4O6
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.31
• IUPAC Name: (2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-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=CC[C@H](C)Oc1cc(F)c(F)cc1COC3
• InChI: InChI=1S/C33H42F2N4O6/c1-20-9-7-8-14-43-33(6)10-12-38(13-11-33)30-28(29(31(40)41)45-32(3,4)5)21(2)36-27-16-23(37-39(27)30)19-42-18-22-15-24(34)25(35)17-26(22)44-20/h7-8,15-17,20,29H,9-14,18-19H2,1-6H3,(H,40,41)/t20-,29-/m0/s1
• InChIKey: WOUXFPVRYBXLSD-WRONEBCDSA-N
• XLogP: 6.08
• TPSA: 107.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123708020) is (2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-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=CC[C@H](C)Oc1cc(F)c(F)cc1COC3.

What is the InChIKey of (2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is WOUXFPVRYBXLSD-WRONEBCDSA-N. The full InChI is InChI=1S/C33H42F2N4O6/c1-20-9-7-8-14-43-33(6)10-12-38(13-11-33)30-28(29(31(40)41)45-32(3,4)5)21(2)36-27-16-23(37-39(27)30)19-42-18-22-15-24(34)25(35)17-26(22)44-20/h7-8,15-17,20,29H,9-14,18-19H2,1-6H3,(H,40,41)/t20-,29-/m0/s1.

What are the key properties of (2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 628.72 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123708020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).