N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide

C33H36F4N4O5S — CID 11422514

IUPACN-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CN(C(=O)NCc2ccccc2)CC1=O
InChIInChI=1S/C33H36F4N4O5S/c1-32(2,34)17-26(30(43)40-27-19-41(20-28(27)42)31(44)38-18-21-7-5-4-6-8-21)39-29(33(35,36)37)24-11-9-22(10-12-24)23-13-15-25(16-14-23)47(3,45)46/h4-16,26-27,29,39H,17-20H2,1-3H3,(H,38,44)(H,40,43)/t26-,27?,29-/m0/s1
InChIKeyLFFPLJPHSLRYBN-QGWOSTIUSA-N
MW676.73 g/mol
LogP4.74
Rot. Bonds11

About N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide

N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide (PubChem CID 11422514) has the molecular formula C33H36F4N4O5S and a molecular weight of 676.73 g/mol. Its IUPAC name is N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide
PubChem CID11422514
Molecular FormulaC33H36F4N4O5S
Molecular Weight676.73 g/mol
Exact Mass676.23
IUPAC NameN-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CN(C(=O)NCc2ccccc2)CC1=O
InChIInChI=1S/C33H36F4N4O5S/c1-32(2,34)17-26(30(43)40-27-19-41(20-28(27)42)31(44)38-18-21-7-5-4-6-8-21)39-29(33(35,36)37)24-11-9-22(10-12-24)23-13-15-25(16-14-23)47(3,45)46/h4-16,26-27,29,39H,17-20H2,1-3H3,(H,38,44)(H,40,43)/t26-,27?,29-/m0/s1
InChIKeyLFFPLJPHSLRYBN-QGWOSTIUSA-N
XLogP4.74
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.73
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide?
The IUPAC name of N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide (CID 11422514) is N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide.
What is the SMILES notation for N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide?
The canonical SMILES for N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CN(C(=O)NCc2ccccc2)CC1=O.
What is the InChIKey of N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide?
The InChIKey is LFFPLJPHSLRYBN-QGWOSTIUSA-N. The full InChI is InChI=1S/C33H36F4N4O5S/c1-32(2,34)17-26(30(43)40-27-19-41(20-28(27)42)31(44)38-18-21-7-5-4-6-8-21)39-29(33(35,36)37)24-11-9-22(10-12-24)23-13-15-25(16-14-23)47(3,45)46/h4-16,26-27,29,39H,17-20H2,1-3H3,(H,38,44)(H,40,43)/t26-,27?,29-/m0/s1.
What are the key properties of N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide?
N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide has a molecular weight of 676.73 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide is sourced from PubChem (CID 11422514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).