N-(benzenesulfonyl)-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

C32H34F4N4O7S2 — CID 11377607

IUPACN-(benzenesulfonyl)-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)NS(=O)(=O)c2ccccc2)CC1=O
InChIInChI=1S/C32H34F4N4O7S2/c1-31(2,33)17-25(29(42)38-26-18-40(19-27(26)41)30(43)39-49(46,47)24-7-5-4-6-8-24)37-28(32(34,35)36)22-11-9-20(10-12-22)21-13-15-23(16-14-21)48(3,44)45/h4-16,25-26,28,37H,17-19H2,1-3H3,(H,38,42)(H,39,43)/t25-,26?,28-/m0/s1
InChIKeyMQEISJXRKPRTLR-ZEJIAQGSSA-N
MW726.77 g/mol
LogP3.92
Rot. Bonds11

About N-(benzenesulfonyl)-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-(benzenesulfonyl)-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 11377607) has the molecular formula C32H34F4N4O7S2 and a molecular weight of 726.77 g/mol. Its IUPAC name is N-(benzenesulfonyl)-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-(benzenesulfonyl)-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 CID11377607
Molecular FormulaC32H34F4N4O7S2
Molecular Weight726.77 g/mol
Exact Mass726.18
IUPAC NameN-(benzenesulfonyl)-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)NS(=O)(=O)c2ccccc2)CC1=O
InChIInChI=1S/C32H34F4N4O7S2/c1-31(2,33)17-25(29(42)38-26-18-40(19-27(26)41)30(43)39-49(46,47)24-7-5-4-6-8-24)37-28(32(34,35)36)22-11-9-20(10-12-22)21-13-15-23(16-14-21)48(3,44)45/h4-16,25-26,28,37H,17-19H2,1-3H3,(H,38,42)(H,39,43)/t25-,26?,28-/m0/s1
InChIKeyMQEISJXRKPRTLR-ZEJIAQGSSA-N
XLogP3.92
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.77
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-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-(benzenesulfonyl)-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 11377607) is N-(benzenesulfonyl)-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-(benzenesulfonyl)-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-(benzenesulfonyl)-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)NS(=O)(=O)c2ccccc2)CC1=O.
What is the InChIKey of N-(benzenesulfonyl)-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 MQEISJXRKPRTLR-ZEJIAQGSSA-N. The full InChI is InChI=1S/C32H34F4N4O7S2/c1-31(2,33)17-25(29(42)38-26-18-40(19-27(26)41)30(43)39-49(46,47)24-7-5-4-6-8-24)37-28(32(34,35)36)22-11-9-20(10-12-22)21-13-15-23(16-14-21)48(3,44)45/h4-16,25-26,28,37H,17-19H2,1-3H3,(H,38,42)(H,39,43)/t25-,26?,28-/m0/s1.
What are the key properties of N-(benzenesulfonyl)-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-(benzenesulfonyl)-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 726.77 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-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 11377607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).