(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid

C81H77F3N12O11 — CID 20779528

IUPAC(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@H](Cc3ccncc3)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@@H](Cc5ccncc5)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@@H](Cc5ccncc5)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C79H76N12O9.C2HF3O2/c1-46-61(64-40-58(98-4)19-22-67(64)83-46)43-73(92)89-70(37-49-25-31-80-32-26-49)77(95)86-55-13-7-52(8-14-55)76(53-9-15-56(16-10-53)87-78(96)71(38-50-27-33-81-34-28-50)90-74(93)44-62-47(2)84-68-23-20-59(99-5)41-65(62)68)54-11-17-57(18-12-54)88-79(97)72(39-51-29-35-82-36-30-51)91-75(94)45-63-48(3)85-69-24-21-60(100-6)42-66(63)69;3-2(4,5)1(6)7/h7-36,40-42,70-72,76,83-85H,37-39,43-45H2,1-6H3,(H,86,95)(H,87,96)(H,88,97)(H,89,92)(H,90,93)(H,91,94);(H,6,7)/t70-,71-,72-;/m1./s1
InChIKeyWWGTWJSHWVCTBB-PSKAJQKZSA-N
MW1451.57 g/mol
LogP11.81
Rot. Bonds27

About (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid

(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 20779528) has the molecular formula C81H77F3N12O11 and a molecular weight of 1451.57 g/mol. Its IUPAC name is (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID20779528
Molecular FormulaC81H77F3N12O11
Molecular Weight1451.57 g/mol
Exact Mass1450.58
IUPAC Name(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@H](Cc3ccncc3)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@@H](Cc5ccncc5)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@@H](Cc5ccncc5)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C79H76N12O9.C2HF3O2/c1-46-61(64-40-58(98-4)19-22-67(64)83-46)43-73(92)89-70(37-49-25-31-80-32-26-49)77(95)86-55-13-7-52(8-14-55)76(53-9-15-56(16-10-53)87-78(96)71(38-50-27-33-81-34-28-50)90-74(93)44-62-47(2)84-68-23-20-59(99-5)41-65(62)68)54-11-17-57(18-12-54)88-79(97)72(39-51-29-35-82-36-30-51)91-75(94)45-63-48(3)85-69-24-21-60(100-6)42-66(63)69;3-2(4,5)1(6)7/h7-36,40-42,70-72,76,83-85H,37-39,43-45H2,1-6H3,(H,86,95)(H,87,96)(H,88,97)(H,89,92)(H,90,93)(H,91,94);(H,6,7)/t70-,71-,72-;/m1./s1
InChIKeyWWGTWJSHWVCTBB-PSKAJQKZSA-N
XLogP11.81
TPSA325.63 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001451.57
LogP ≤ 511.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid
CID 20779523
2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67010252
(2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 69320577
N-(3,4-dichlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212248
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(3-methoxyphenyl)acetamide
CID 113212201
N-(1,3-benzodioxol-5-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212238
(2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 162671805
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-pyridin-4-ylacetamide
CID 10826823
tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate
CID 87970950
(2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 69319537
methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate
CID 113212219
N-(2,5-dimethoxyphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212208

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid (CID 20779528) is (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid is COc1ccc2[nH]c(C)c(CC(=O)N[C@H](Cc3ccncc3)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@@H](Cc5ccncc5)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@@H](Cc5ccncc5)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is WWGTWJSHWVCTBB-PSKAJQKZSA-N. The full InChI is InChI=1S/C79H76N12O9.C2HF3O2/c1-46-61(64-40-58(98-4)19-22-67(64)83-46)43-73(92)89-70(37-49-25-31-80-32-26-49)77(95)86-55-13-7-52(8-14-55)76(53-9-15-56(16-10-53)87-78(96)71(38-50-27-33-81-34-28-50)90-74(93)44-62-47(2)84-68-23-20-59(99-5)41-65(62)68)54-11-17-57(18-12-54)88-79(97)72(39-51-29-35-82-36-30-51)91-75(94)45-63-48(3)85-69-24-21-60(100-6)42-66(63)69;3-2(4,5)1(6)7/h7-36,40-42,70-72,76,83-85H,37-39,43-45H2,1-6H3,(H,86,95)(H,87,96)(H,88,97)(H,89,92)(H,90,93)(H,91,94);(H,6,7)/t70-,71-,72-;/m1./s1.
What are the key properties of (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid?
(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1451.57 g/mol, XLogP of 11.81, 27 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20779528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).