(1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid

C28H38F3N3O7 — CID 173069397

About (1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid

(1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 173069397) has the molecular formula C28H38F3N3O7 and a molecular weight of 585.62 g/mol. Its IUPAC name is (1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 173069397
• Molecular Formula: C28H38F3N3O7
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.27
• IUPAC Name: (1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)[C@@H]1NCCCCCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H37N3O5.C2HF3O2/c1-17(2)23-24(30)29-15-20(13-22(29)25(31)32)34-26(33)28-14-19-11-8-10-18(21(19)16-28)9-6-4-3-5-7-12-27-23;3-2(4,5)1(6)7/h8,10-11,17,20,22-23,27H,3-7,9,12-16H2,1-2H3,(H,31,32);(H,6,7)/t20-,22+,23+;/m1./s1
• InChIKey: DUYBCWMVZDKROX-LAHGGVGVSA-N
• XLogP: 3.95
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid (CID 173069397) is (1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)[C@@H]1NCCCCCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is DUYBCWMVZDKROX-LAHGGVGVSA-N. The full InChI is InChI=1S/C26H37N3O5.C2HF3O2/c1-17(2)23-24(30)29-15-20(13-22(29)25(31)32)34-26(33)28-14-19-11-8-10-18(21(19)16-28)9-6-4-3-5-7-12-27-23;3-2(4,5)1(6)7/h8,10-11,17,20,22-23,27H,3-7,9,12-16H2,1-2H3,(H,31,32);(H,6,7)/t20-,22+,23+;/m1./s1.

What are the key properties of (1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid?

(1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 585.62 g/mol, XLogP of 3.95, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,20S,23S)-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173069397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).