tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate

C78H69F3N12O8 — CID 91033188

About tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate

tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 91033188) has the molecular formula C78H69F3N12O8 and a molecular weight of 1359.48 g/mol. Its IUPAC name is tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 91033188
• Molecular Formula: C78H69F3N12O8
• Molecular Weight: 1359.48 g/mol
• Exact Mass: 1358.53
• IUPAC Name: tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
• SMILES: Cc1[nH]c2ccccc2c1CC(=O)N[C@@](C)(C(=O)Nc1ccc(C(OC(=O)C(F)(F)F)(c2ccc(NC(=O)[C@](C)(NC(=O)Cc3c(C)[nH]c4ccccc34)c3ccncc3)cc2)c2ccc(NC(=O)[C@](C)(NC(=O)Cc3c(C)[nH]c4ccccc34)c3ccncc3)cc2)cc1)c1ccncc1
• InChI: InChI=1S/C78H69F3N12O8/c1-46-61(58-13-7-10-16-64(58)85-46)43-67(94)91-74(4,49-31-37-82-38-32-49)70(97)88-55-25-19-52(20-26-55)77(101-73(100)78(79,80)81,53-21-27-56(28-22-53)89-71(98)75(5,50-33-39-83-40-34-50)92-68(95)44-62-47(2)86-65-17-11-8-14-59(62)65)54-23-29-57(30-24-54)90-72(99)76(6,51-35-41-84-42-36-51)93-69(96)45-63-48(3)87-66-18-12-9-15-60(63)66/h7-42,85-87H,43-45H2,1-6H3,(H,88,97)(H,89,98)(H,90,99)(H,91,94)(H,92,95)(H,93,96)/t74-,75-,76-/m1/s1
• InChIKey: DTNUSFMZOBSMSS-VELVNKBWSA-N
• XLogP: 12.28
• TPSA: 286.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1359.48
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (CID 91033188) is tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is Cc1[nH]c2ccccc2c1CC(=O)N[C@@](C)(C(=O)Nc1ccc(C(OC(=O)C(F)(F)F)(c2ccc(NC(=O)[C@](C)(NC(=O)Cc3c(C)[nH]c4ccccc34)c3ccncc3)cc2)c2ccc(NC(=O)[C@](C)(NC(=O)Cc3c(C)[nH]c4ccccc34)c3ccncc3)cc2)cc1)c1ccncc1.

What is the InChIKey of tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?

The InChIKey is DTNUSFMZOBSMSS-VELVNKBWSA-N. The full InChI is InChI=1S/C78H69F3N12O8/c1-46-61(58-13-7-10-16-64(58)85-46)43-67(94)91-74(4,49-31-37-82-38-32-49)70(97)88-55-25-19-52(20-26-55)77(101-73(100)78(79,80)81,53-21-27-56(28-22-53)89-71(98)75(5,50-33-39-83-40-34-50)92-68(95)44-62-47(2)86-65-17-11-8-14-59(62)65)54-23-29-57(30-24-54)90-72(99)76(6,51-35-41-84-42-36-51)93-69(96)45-63-48(3)87-66-18-12-9-15-60(63)66/h7-42,85-87H,43-45H2,1-6H3,(H,88,97)(H,89,98)(H,90,99)(H,91,94)(H,92,95)(H,93,96)/t74-,75-,76-/m1/s1.

What are the key properties of tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?

tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 1359.48 g/mol, XLogP of 12.28, 22 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91033188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).