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

C60H59F3N12O8 — CID 20779492

IUPAC(2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid
SMILESNC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CN)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](CN)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C58H58N12O6.C2HF3O2/c59-28-49(68-52(71)25-37-31-62-46-10-4-1-7-43(37)46)56(74)65-40-19-13-34(14-20-40)55(35-15-21-41(22-16-35)66-57(75)50(29-60)69-53(72)26-38-32-63-47-11-5-2-8-44(38)47)36-17-23-42(24-18-36)67-58(76)51(30-61)70-54(73)27-39-33-64-48-12-6-3-9-45(39)48;3-2(4,5)1(6)7/h1-24,31-33,49-51,55,62-64H,25-30,59-61H2,(H,65,74)(H,66,75)(H,67,76)(H,68,71)(H,69,72)(H,70,73);(H,6,7)/t49-,50-,51-;/m0./s1
InChIKeyZNPKAPXCMNHMFX-TXWYENFFSA-N
MW1133.20 g/mol
LogP5.82
Rot. Bonds21

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

(2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 20779492) has the molecular formula C60H59F3N12O8 and a molecular weight of 1133.20 g/mol. Its IUPAC name is (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid
PubChem CID20779492
Molecular FormulaC60H59F3N12O8
Molecular Weight1133.20 g/mol
Exact Mass1132.45
IUPAC Name(2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid
SMILESNC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CN)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](CN)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C58H58N12O6.C2HF3O2/c59-28-49(68-52(71)25-37-31-62-46-10-4-1-7-43(37)46)56(74)65-40-19-13-34(14-20-40)55(35-15-21-41(22-16-35)66-57(75)50(29-60)69-53(72)26-38-32-63-47-11-5-2-8-44(38)47)36-17-23-42(24-18-36)67-58(76)51(30-61)70-54(73)27-39-33-64-48-12-6-3-9-45(39)48;3-2(4,5)1(6)7/h1-24,31-33,49-51,55,62-64H,25-30,59-61H2,(H,65,74)(H,66,75)(H,67,76)(H,68,71)(H,69,72)(H,70,73);(H,6,7)/t49-,50-,51-;/m0./s1
InChIKeyZNPKAPXCMNHMFX-TXWYENFFSA-N
XLogP5.82
TPSA337.33 Ų
H-Bond Donors13
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.20
LogP ≤ 55.82
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid (CID 20779492) is (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid is NC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CN)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](CN)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZNPKAPXCMNHMFX-TXWYENFFSA-N. The full InChI is InChI=1S/C58H58N12O6.C2HF3O2/c59-28-49(68-52(71)25-37-31-62-46-10-4-1-7-43(37)46)56(74)65-40-19-13-34(14-20-40)55(35-15-21-41(22-16-35)66-57(75)50(29-60)69-53(72)26-38-32-63-47-11-5-2-8-44(38)47)36-17-23-42(24-18-36)67-58(76)51(30-61)70-54(73)27-39-33-64-48-12-6-3-9-45(39)48;3-2(4,5)1(6)7/h1-24,31-33,49-51,55,62-64H,25-30,59-61H2,(H,65,74)(H,66,75)(H,67,76)(H,68,71)(H,69,72)(H,70,73);(H,6,7)/t49-,50-,51-;/m0./s1.
What are the key properties of (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid?
(2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1133.20 g/mol, XLogP of 5.82, 21 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20779492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).