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

C78H71F3N12O8 — CID 87979945

IUPAC(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccn1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccccn3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccccn3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C76H70N12O6.C2HF3O2/c1-46-61(58-19-4-7-22-64(58)80-46)43-70(89)86-67(40-55-16-10-13-37-77-55)74(92)83-52-31-25-49(26-32-52)73(50-27-33-53(34-28-50)84-75(93)68(41-56-17-11-14-38-78-56)87-71(90)44-62-47(2)81-65-23-8-5-20-59(62)65)51-29-35-54(36-30-51)85-76(94)69(42-57-18-12-15-39-79-57)88-72(91)45-63-48(3)82-66-24-9-6-21-60(63)66;3-2(4,5)1(6)7/h4-39,67-69,73,80-82H,40-45H2,1-3H3,(H,83,92)(H,84,93)(H,85,94)(H,86,89)(H,87,90)(H,88,91);(H,6,7)/t67-,68-,69-;/m0./s1
InChIKeyBRFRIXJWEFMXIZ-BKEFIALLSA-N
MW1361.50 g/mol
LogP11.78
Rot. Bonds24

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

(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 87979945) has the molecular formula C78H71F3N12O8 and a molecular weight of 1361.50 g/mol. Its IUPAC name is (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID87979945
Molecular FormulaC78H71F3N12O8
Molecular Weight1361.50 g/mol
Exact Mass1360.55
IUPAC Name(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccn1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccccn3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccccn3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C76H70N12O6.C2HF3O2/c1-46-61(58-19-4-7-22-64(58)80-46)43-70(89)86-67(40-55-16-10-13-37-77-55)74(92)83-52-31-25-49(26-32-52)73(50-27-33-53(34-28-50)84-75(93)68(41-56-17-11-14-38-78-56)87-71(90)44-62-47(2)81-65-23-8-5-20-59(62)65)51-29-35-54(36-30-51)85-76(94)69(42-57-18-12-15-39-79-57)88-72(91)45-63-48(3)82-66-24-9-6-21-60(63)66;3-2(4,5)1(6)7/h4-39,67-69,73,80-82H,40-45H2,1-3H3,(H,83,92)(H,84,93)(H,85,94)(H,86,89)(H,87,90)(H,88,91);(H,6,7)/t67-,68-,69-;/m0./s1
InChIKeyBRFRIXJWEFMXIZ-BKEFIALLSA-N
XLogP11.78
TPSA297.94 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.50
LogP ≤ 511.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid (CID 87979945) is (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid is Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccn1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccccn3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccccn3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BRFRIXJWEFMXIZ-BKEFIALLSA-N. The full InChI is InChI=1S/C76H70N12O6.C2HF3O2/c1-46-61(58-19-4-7-22-64(58)80-46)43-70(89)86-67(40-55-16-10-13-37-77-55)74(92)83-52-31-25-49(26-32-52)73(50-27-33-53(34-28-50)84-75(93)68(41-56-17-11-14-38-78-56)87-71(90)44-62-47(2)81-65-23-8-5-20-59(62)65)51-29-35-54(36-30-51)85-76(94)69(42-57-18-12-15-39-79-57)88-72(91)45-63-48(3)82-66-24-9-6-21-60(63)66;3-2(4,5)1(6)7/h4-39,67-69,73,80-82H,40-45H2,1-3H3,(H,83,92)(H,84,93)(H,85,94)(H,86,89)(H,87,90)(H,88,91);(H,6,7)/t67-,68-,69-;/m0./s1.
What are the key properties of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1361.50 g/mol, XLogP of 11.78, 24 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87979945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).