5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C42H45F3N6O4 — CID 143299889

IUPAC5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESCC(NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C#N)c1)C(=O)N[C@H](C(=O)NCC(F)(F)F)C(C)C
InChIInChI=1S/C42H45F3N6O4/c1-26(2)37(41(55)48-25-42(43,44)45)51-38(52)28(4)47-24-35(19-29-13-7-5-8-14-29)50-40(54)34-21-32(36-18-12-11-17-31(36)23-46)20-33(22-34)39(53)49-27(3)30-15-9-6-10-16-30/h5-18,20-22,26-28,35,37,47H,19,24-25H2,1-4H3,(H,48,55)(H,49,53)(H,50,54)(H,51,52)/t27-,28?,35+,37+/m1/s1
InChIKeyGCCFWFCSEOAKID-GMMHOLNTSA-N
MW754.85 g/mol
LogP5.85
Rot. Bonds16

About 5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 143299889) has the molecular formula C42H45F3N6O4 and a molecular weight of 754.85 g/mol. Its IUPAC name is 5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
PubChem CID143299889
Molecular FormulaC42H45F3N6O4
Molecular Weight754.85 g/mol
Exact Mass754.35
IUPAC Name5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESCC(NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C#N)c1)C(=O)N[C@H](C(=O)NCC(F)(F)F)C(C)C
InChIInChI=1S/C42H45F3N6O4/c1-26(2)37(41(55)48-25-42(43,44)45)51-38(52)28(4)47-24-35(19-29-13-7-5-8-14-29)50-40(54)34-21-32(36-18-12-11-17-31(36)23-46)20-33(22-34)39(53)49-27(3)30-15-9-6-10-16-30/h5-18,20-22,26-28,35,37,47H,19,24-25H2,1-4H3,(H,48,55)(H,49,53)(H,50,54)(H,51,52)/t27-,28?,35+,37+/m1/s1
InChIKeyGCCFWFCSEOAKID-GMMHOLNTSA-N
XLogP5.85
TPSA152.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 55.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 143299889) is 5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CC(NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C#N)c1)C(=O)N[C@H](C(=O)NCC(F)(F)F)C(C)C.
What is the InChIKey of 5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The InChIKey is GCCFWFCSEOAKID-GMMHOLNTSA-N. The full InChI is InChI=1S/C42H45F3N6O4/c1-26(2)37(41(55)48-25-42(43,44)45)51-38(52)28(4)47-24-35(19-29-13-7-5-8-14-29)50-40(54)34-21-32(36-18-12-11-17-31(36)23-46)20-33(22-34)39(53)49-27(3)30-15-9-6-10-16-30/h5-18,20-22,26-28,35,37,47H,19,24-25H2,1-4H3,(H,48,55)(H,49,53)(H,50,54)(H,51,52)/t27-,28?,35+,37+/m1/s1.
What are the key properties of 5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 754.85 g/mol, XLogP of 5.85, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 143299889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).