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

C75H65F3N12O8 — CID 20779514

IUPAC(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccn1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccccn3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccccn3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C73H64N12O6.C2HF3O2/c86-67(37-49-43-77-61-19-4-1-16-58(49)61)83-64(40-55-13-7-10-34-74-55)71(89)80-52-28-22-46(23-29-52)70(47-24-30-53(31-25-47)81-72(90)65(41-56-14-8-11-35-75-56)84-68(87)38-50-44-78-62-20-5-2-17-59(50)62)48-26-32-54(33-27-48)82-73(91)66(42-57-15-9-12-36-76-57)85-69(88)39-51-45-79-63-21-6-3-18-60(51)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-;/m0./s1
InChIKeyOROUHKQVLRESAL-DOIRNRFBSA-N
MW1319.41 g/mol
LogP10.86
Rot. Bonds24

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

(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 20779514) has the molecular formula C75H65F3N12O8 and a molecular weight of 1319.41 g/mol. Its IUPAC name is (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID20779514
Molecular FormulaC75H65F3N12O8
Molecular Weight1319.41 g/mol
Exact Mass1318.50
IUPAC Name(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccn1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccccn3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccccn3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C73H64N12O6.C2HF3O2/c86-67(37-49-43-77-61-19-4-1-16-58(49)61)83-64(40-55-13-7-10-34-74-55)71(89)80-52-28-22-46(23-29-52)70(47-24-30-53(31-25-47)81-72(90)65(41-56-14-8-11-35-75-56)84-68(87)38-50-44-78-62-20-5-2-17-59(50)62)48-26-32-54(33-27-48)82-73(91)66(42-57-15-9-12-36-76-57)85-69(88)39-51-45-79-63-21-6-3-18-60(51)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-;/m0./s1
InChIKeyOROUHKQVLRESAL-DOIRNRFBSA-N
XLogP10.86
TPSA297.94 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.41
LogP ≤ 510.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid (CID 20779514) is (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid is O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccn1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccccn3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccccn3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is OROUHKQVLRESAL-DOIRNRFBSA-N. The full InChI is InChI=1S/C73H64N12O6.C2HF3O2/c86-67(37-49-43-77-61-19-4-1-16-58(49)61)83-64(40-55-13-7-10-34-74-55)71(89)80-52-28-22-46(23-29-52)70(47-24-30-53(31-25-47)81-72(90)65(41-56-14-8-11-35-75-56)84-68(87)38-50-44-78-62-20-5-2-17-59(50)62)48-26-32-54(33-27-48)82-73(91)66(42-57-15-9-12-36-76-57)85-69(88)39-51-45-79-63-21-6-3-18-60(51)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-;/m0./s1.
What are the key properties of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-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 (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20779514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).