(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid

C75H65F3N12O8 — CID 20779516

About (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid

(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 20779516) has the molecular formula C75H65F3N12O8 and a molecular weight of 1319.41 g/mol. Its IUPAC name is (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 20779516
• Molecular Formula: C75H65F3N12O8
• Molecular Weight: 1319.41 g/mol
• Exact Mass: 1318.50
• IUPAC Name: (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Cc1c[nH]c2ccccc12)N[C@H](Cc1ccncc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](Cc3ccncc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@H](Cc3ccncc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C73H64N12O6.C2HF3O2/c86-67(40-52-43-77-61-10-4-1-7-58(52)61)83-64(37-46-25-31-74-32-26-46)71(89)80-55-19-13-49(14-20-55)70(50-15-21-56(22-16-50)81-72(90)65(38-47-27-33-75-34-28-47)84-68(87)41-53-44-78-62-11-5-2-8-59(53)62)51-17-23-57(24-18-51)82-73(91)66(39-48-29-35-76-36-30-48)85-69(88)42-54-45-79-63-12-6-3-9-60(54)63;3-2(4,5)1(6)7/h1-36,43-45,64-66,70,77-79H,37-42H2,(H,80,89)(H,81,90)(H,82,91)(H,83,86)(H,84,87)(H,85,88);(H,6,7)/t64-,65-,66-;/m1./s1
• InChIKey: ZYACPFGMIFKGRB-AIUFFWRNSA-N
• XLogP: 10.86
• TPSA: 297.94 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.41
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid (CID 20779516) is (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid is O=C(Cc1c[nH]c2ccccc12)N[C@H](Cc1ccncc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](Cc3ccncc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@H](Cc3ccncc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZYACPFGMIFKGRB-AIUFFWRNSA-N. The full InChI is InChI=1S/C73H64N12O6.C2HF3O2/c86-67(40-52-43-77-61-10-4-1-7-58(52)61)83-64(37-46-25-31-74-32-26-46)71(89)80-55-19-13-49(14-20-55)70(50-15-21-56(22-16-50)81-72(90)65(38-47-27-33-75-34-28-47)84-68(87)41-53-44-78-62-11-5-2-8-59(53)62)51-17-23-57(24-18-51)82-73(91)66(39-48-29-35-76-36-30-48)85-69(88)42-54-45-79-63-12-6-3-9-60(54)63;3-2(4,5)1(6)7/h1-36,43-45,64-66,70,77-79H,37-42H2,(H,80,89)(H,81,90)(H,82,91)(H,83,86)(H,84,87)(H,85,88);(H,6,7)/t64-,65-,66-;/m1./s1.

What are the key properties of (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid?

(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1319.41 g/mol, XLogP of 10.86, 24 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20779516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).