(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one

C34H28F6N4O4 — CID 157133974

IUPAC(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2cnc3cc(C)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C34H28F6N4O4/c1-20-6-11-28-27(12-20)43-19-44(28)17-32(3,30(46)16-22-8-10-26(42-5)24(14-22)34(38,39)40)48-18-31(2,47)29(45)15-21-7-9-25(41-4)23(13-21)33(35,36)37/h6-14,19,47H,15-18H2,1-3H3/t31-,32-/m0/s1
InChIKeyABEHDJPVZCPVBD-ACHIHNKUSA-N
MW670.61 g/mol
LogP7.63
Rot. Bonds11

About (3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one

(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one (PubChem CID 157133974) has the molecular formula C34H28F6N4O4 and a molecular weight of 670.61 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
PubChem CID157133974
Molecular FormulaC34H28F6N4O4
Molecular Weight670.61 g/mol
Exact Mass670.20
IUPAC Name(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2cnc3cc(C)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C34H28F6N4O4/c1-20-6-11-28-27(12-20)43-19-44(28)17-32(3,30(46)16-22-8-10-26(42-5)24(14-22)34(38,39)40)48-18-31(2,47)29(45)15-21-7-9-25(41-4)23(13-21)33(35,36)37/h6-14,19,47H,15-18H2,1-3H3/t31-,32-/m0/s1
InChIKeyABEHDJPVZCPVBD-ACHIHNKUSA-N
XLogP7.63
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.61
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one?
The IUPAC name of (3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one (CID 157133974) is (3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one.
What is the SMILES notation for (3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one?
The canonical SMILES for (3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2cnc3cc(C)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one?
The InChIKey is ABEHDJPVZCPVBD-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H28F6N4O4/c1-20-6-11-28-27(12-20)43-19-44(28)17-32(3,30(46)16-22-8-10-26(42-5)24(14-22)34(38,39)40)48-18-31(2,47)29(45)15-21-7-9-25(41-4)23(13-21)33(35,36)37/h6-14,19,47H,15-18H2,1-3H3/t31-,32-/m0/s1.
What are the key properties of (3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one?
(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one has a molecular weight of 670.61 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one is sourced from PubChem (CID 157133974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).