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

C75H63F3N12O8 — CID 87971057

IUPACtris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
SMILESC[C@@](NC(=O)Cc1c[nH]c2ccccc12)(C(=O)Nc1ccc(C(OC(=O)C(F)(F)F)(c2ccc(NC(=O)[C@@](C)(NC(=O)Cc3c[nH]c4ccccc34)c3ccncc3)cc2)c2ccc(NC(=O)[C@@](C)(NC(=O)Cc3c[nH]c4ccccc34)c3ccncc3)cc2)cc1)c1ccncc1
InChIInChI=1S/C75H63F3N12O8/c1-71(49-28-34-79-35-29-49,88-64(91)40-46-43-82-61-13-7-4-10-58(46)61)67(94)85-55-22-16-52(17-23-55)74(98-70(97)75(76,77)78,53-18-24-56(25-19-53)86-68(95)72(2,50-30-36-80-37-31-50)89-65(92)41-47-44-83-62-14-8-5-11-59(47)62)54-20-26-57(27-21-54)87-69(96)73(3,51-32-38-81-39-33-51)90-66(93)42-48-45-84-63-15-9-6-12-60(48)63/h4-39,43-45,82-84H,40-42H2,1-3H3,(H,85,94)(H,86,95)(H,87,96)(H,88,91)(H,89,92)(H,90,93)/t71-,72-,73-/m0/s1
InChIKeyHKPXJJMWESWSML-URWTUNTLSA-N
MW1317.40 g/mol
LogP11.35
Rot. Bonds22

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

tris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 87971057) has the molecular formula C75H63F3N12O8 and a molecular weight of 1317.40 g/mol. Its IUPAC name is tris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID87971057
Molecular FormulaC75H63F3N12O8
Molecular Weight1317.40 g/mol
Exact Mass1316.48
IUPAC Nametris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
SMILESC[C@@](NC(=O)Cc1c[nH]c2ccccc12)(C(=O)Nc1ccc(C(OC(=O)C(F)(F)F)(c2ccc(NC(=O)[C@@](C)(NC(=O)Cc3c[nH]c4ccccc34)c3ccncc3)cc2)c2ccc(NC(=O)[C@@](C)(NC(=O)Cc3c[nH]c4ccccc34)c3ccncc3)cc2)cc1)c1ccncc1
InChIInChI=1S/C75H63F3N12O8/c1-71(49-28-34-79-35-29-49,88-64(91)40-46-43-82-61-13-7-4-10-58(46)61)67(94)85-55-22-16-52(17-23-55)74(98-70(97)75(76,77)78,53-18-24-56(25-19-53)86-68(95)72(2,50-30-36-80-37-31-50)89-65(92)41-47-44-83-62-14-8-5-11-59(47)62)54-20-26-57(27-21-54)87-69(96)73(3,51-32-38-81-39-33-51)90-66(93)42-48-45-84-63-15-9-6-12-60(48)63/h4-39,43-45,82-84H,40-42H2,1-3H3,(H,85,94)(H,86,95)(H,87,96)(H,88,91)(H,89,92)(H,90,93)/t71-,72-,73-/m0/s1
InChIKeyHKPXJJMWESWSML-URWTUNTLSA-N
XLogP11.35
TPSA286.94 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001317.40
LogP ≤ 511.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of tris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (CID 87971057) is tris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for tris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for tris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is C[C@@](NC(=O)Cc1c[nH]c2ccccc12)(C(=O)Nc1ccc(C(OC(=O)C(F)(F)F)(c2ccc(NC(=O)[C@@](C)(NC(=O)Cc3c[nH]c4ccccc34)c3ccncc3)cc2)c2ccc(NC(=O)[C@@](C)(NC(=O)Cc3c[nH]c4ccccc34)c3ccncc3)cc2)cc1)c1ccncc1.
What is the InChIKey of tris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is HKPXJJMWESWSML-URWTUNTLSA-N. The full InChI is InChI=1S/C75H63F3N12O8/c1-71(49-28-34-79-35-29-49,88-64(91)40-46-43-82-61-13-7-4-10-58(46)61)67(94)85-55-22-16-52(17-23-55)74(98-70(97)75(76,77)78,53-18-24-56(25-19-53)86-68(95)72(2,50-30-36-80-37-31-50)89-65(92)41-47-44-83-62-14-8-5-11-59(47)62)54-20-26-57(27-21-54)87-69(96)73(3,51-32-38-81-39-33-51)90-66(93)42-48-45-84-63-15-9-6-12-60(48)63/h4-39,43-45,82-84H,40-42H2,1-3H3,(H,85,94)(H,86,95)(H,87,96)(H,88,91)(H,89,92)(H,90,93)/t71-,72-,73-/m0/s1.
What are the key properties of tris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
tris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 1317.40 g/mol, XLogP of 11.35, 22 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87971057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).