tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate

C69H75F3N12O11 — CID 87971282

IUPACtris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@](C)(CN)C(=O)Nc3ccc(C(OC(=O)C(F)(F)F)(c4ccc(NC(=O)[C@@](C)(CN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@@](C)(CN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C69H75F3N12O11/c1-37-49(52-28-46(92-7)22-25-55(52)76-37)31-58(85)82-65(4,34-73)61(88)79-43-16-10-40(11-17-43)68(95-64(91)69(70,71)72,41-12-18-44(19-13-41)80-62(89)66(5,35-74)83-59(86)32-50-38(2)77-56-26-23-47(93-8)29-53(50)56)42-14-20-45(21-15-42)81-63(90)67(6,36-75)84-60(87)33-51-39(3)78-57-27-24-48(94-9)30-54(51)57/h10-30,76-78H,31-36,73-75H2,1-9H3,(H,79,88)(H,80,89)(H,81,90)(H,82,85)(H,83,86)(H,84,87)/t65-,66-,67-/m1/s1
InChIKeyZWSVTUIWSRJKLW-WWKUUFCESA-N
MW1305.43 g/mol
LogP7.52
Rot. Bonds25

About tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate

tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 87971282) has the molecular formula C69H75F3N12O11 and a molecular weight of 1305.43 g/mol. Its IUPAC name is tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID87971282
Molecular FormulaC69H75F3N12O11
Molecular Weight1305.43 g/mol
Exact Mass1304.56
IUPAC Nametris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@](C)(CN)C(=O)Nc3ccc(C(OC(=O)C(F)(F)F)(c4ccc(NC(=O)[C@@](C)(CN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@@](C)(CN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C69H75F3N12O11/c1-37-49(52-28-46(92-7)22-25-55(52)76-37)31-58(85)82-65(4,34-73)61(88)79-43-16-10-40(11-17-43)68(95-64(91)69(70,71)72,41-12-18-44(19-13-41)80-62(89)66(5,35-74)83-59(86)32-50-38(2)77-56-26-23-47(93-8)29-53(50)56)42-14-20-45(21-15-42)81-63(90)67(6,36-75)84-60(87)33-51-39(3)78-57-27-24-48(94-9)30-54(51)57/h10-30,76-78H,31-36,73-75H2,1-9H3,(H,79,88)(H,80,89)(H,81,90)(H,82,85)(H,83,86)(H,84,87)/t65-,66-,67-/m1/s1
InChIKeyZWSVTUIWSRJKLW-WWKUUFCESA-N
XLogP7.52
TPSA354.02 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001305.43
LogP ≤ 57.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (CID 87971282) is tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is COc1ccc2[nH]c(C)c(CC(=O)N[C@](C)(CN)C(=O)Nc3ccc(C(OC(=O)C(F)(F)F)(c4ccc(NC(=O)[C@@](C)(CN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@@](C)(CN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.
What is the InChIKey of tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is ZWSVTUIWSRJKLW-WWKUUFCESA-N. The full InChI is InChI=1S/C69H75F3N12O11/c1-37-49(52-28-46(92-7)22-25-55(52)76-37)31-58(85)82-65(4,34-73)61(88)79-43-16-10-40(11-17-43)68(95-64(91)69(70,71)72,41-12-18-44(19-13-41)80-62(89)66(5,35-74)83-59(86)32-50-38(2)77-56-26-23-47(93-8)29-53(50)56)42-14-20-45(21-15-42)81-63(90)67(6,36-75)84-60(87)33-51-39(3)78-57-27-24-48(94-9)30-54(51)57/h10-30,76-78H,31-36,73-75H2,1-9H3,(H,79,88)(H,80,89)(H,81,90)(H,82,85)(H,83,86)(H,84,87)/t65-,66-,67-/m1/s1.
What are the key properties of tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 1305.43 g/mol, XLogP of 7.52, 25 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87971282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).