1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C33H40FN5O6S — CID 16741230

IUPAC1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC(C)(C)N(C)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C33H40FN5O6S/c1-20(22-12-14-25(34)15-13-22)35-30(41)23-17-24(19-26(18-23)39(5)46(6,44)45)31(42)36-27(16-21-10-8-7-9-11-21)29(40)28-32(43)38(4)33(2,3)37-28/h7-15,17-20,27-29,37,40H,16H2,1-6H3,(H,35,41)(H,36,42)/t20-,27+,28+,29+/m1/s1
InChIKeyYNXGIROKYOHHJW-UFAZYNLISA-N
MW653.78 g/mol
LogP2.58
Rot. Bonds11

About 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 16741230) has the molecular formula C33H40FN5O6S and a molecular weight of 653.78 g/mol. Its IUPAC name is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
PubChem CID16741230
Molecular FormulaC33H40FN5O6S
Molecular Weight653.78 g/mol
Exact Mass653.27
IUPAC Name1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC(C)(C)N(C)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C33H40FN5O6S/c1-20(22-12-14-25(34)15-13-22)35-30(41)23-17-24(19-26(18-23)39(5)46(6,44)45)31(42)36-27(16-21-10-8-7-9-11-21)29(40)28-32(43)38(4)33(2,3)37-28/h7-15,17-20,27-29,37,40H,16H2,1-6H3,(H,35,41)(H,36,42)/t20-,27+,28+,29+/m1/s1
InChIKeyYNXGIROKYOHHJW-UFAZYNLISA-N
XLogP2.58
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.78
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 16741230) is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC(C)(C)N(C)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.
What is the InChIKey of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The InChIKey is YNXGIROKYOHHJW-UFAZYNLISA-N. The full InChI is InChI=1S/C33H40FN5O6S/c1-20(22-12-14-25(34)15-13-22)35-30(41)23-17-24(19-26(18-23)39(5)46(6,44)45)31(42)36-27(16-21-10-8-7-9-11-21)29(40)28-32(43)38(4)33(2,3)37-28/h7-15,17-20,27-29,37,40H,16H2,1-6H3,(H,35,41)(H,36,42)/t20-,27+,28+,29+/m1/s1.
What are the key properties of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 653.78 g/mol, XLogP of 2.58, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 16741230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).