tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate

C81H75F3N12O8 — CID 87970691

IUPACtris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)Nc1ccc(C(OC(=O)C(F)(F)F)(c2ccc(NC(=O)[C@H](Cc3ccc(N)cc3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccc(N)cc3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C81H75F3N12O8/c1-46-64(61-10-4-7-13-67(61)88-46)43-73(97)94-70(40-49-16-28-55(85)29-17-49)76(100)91-58-34-22-52(23-35-58)80(104-79(103)81(82,83)84,53-24-36-59(37-25-53)92-77(101)71(41-50-18-30-56(86)31-19-50)95-74(98)44-65-47(2)89-68-14-8-5-11-62(65)68)54-26-38-60(39-27-54)93-78(102)72(42-51-20-32-57(87)33-21-51)96-75(99)45-66-48(3)90-69-15-9-6-12-63(66)69/h4-39,70-72,88-90H,40-45,85-87H2,1-3H3,(H,91,100)(H,92,101)(H,93,102)(H,94,97)(H,95,98)(H,96,99)/t70-,71-,72-/m0/s1
InChIKeyYMXXPIUADAGHKY-YREGAECOSA-N
MW1401.56 g/mol
LogP11.93
Rot. Bonds25

About tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate

tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 87970691) has the molecular formula C81H75F3N12O8 and a molecular weight of 1401.56 g/mol. Its IUPAC name is tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID87970691
Molecular FormulaC81H75F3N12O8
Molecular Weight1401.56 g/mol
Exact Mass1400.58
IUPAC Nametris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)Nc1ccc(C(OC(=O)C(F)(F)F)(c2ccc(NC(=O)[C@H](Cc3ccc(N)cc3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccc(N)cc3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C81H75F3N12O8/c1-46-64(61-10-4-7-13-67(61)88-46)43-73(97)94-70(40-49-16-28-55(85)29-17-49)76(100)91-58-34-22-52(23-35-58)80(104-79(103)81(82,83)84,53-24-36-59(37-25-53)92-77(101)71(41-50-18-30-56(86)31-19-50)95-74(98)44-65-47(2)89-68-14-8-5-11-62(65)68)54-26-38-60(39-27-54)93-78(102)72(42-51-20-32-57(87)33-21-51)96-75(99)45-66-48(3)90-69-15-9-6-12-63(66)69/h4-39,70-72,88-90H,40-45,85-87H2,1-3H3,(H,91,100)(H,92,101)(H,93,102)(H,94,97)(H,95,98)(H,96,99)/t70-,71-,72-/m0/s1
InChIKeyYMXXPIUADAGHKY-YREGAECOSA-N
XLogP11.93
TPSA326.33 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001401.56
LogP ≤ 511.93
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (CID 87970691) is tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)Nc1ccc(C(OC(=O)C(F)(F)F)(c2ccc(NC(=O)[C@H](Cc3ccc(N)cc3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccc(N)cc3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is YMXXPIUADAGHKY-YREGAECOSA-N. The full InChI is InChI=1S/C81H75F3N12O8/c1-46-64(61-10-4-7-13-67(61)88-46)43-73(97)94-70(40-49-16-28-55(85)29-17-49)76(100)91-58-34-22-52(23-35-58)80(104-79(103)81(82,83)84,53-24-36-59(37-25-53)92-77(101)71(41-50-18-30-56(86)31-19-50)95-74(98)44-65-47(2)89-68-14-8-5-11-62(65)68)54-26-38-60(39-27-54)93-78(102)72(42-51-20-32-57(87)33-21-51)96-75(99)45-66-48(3)90-69-15-9-6-12-63(66)69/h4-39,70-72,88-90H,40-45,85-87H2,1-3H3,(H,91,100)(H,92,101)(H,93,102)(H,94,97)(H,95,98)(H,96,99)/t70-,71-,72-/m0/s1.
What are the key properties of tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 1401.56 g/mol, XLogP of 11.93, 25 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[[(2S)-3-(4-aminophenyl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87970691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).