(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

C22H30F3N3O5S — CID 73350319

IUPAC(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C22H30F3N3O5S/c1-13(2)17(19(29)22(23,24)25)26-20(30)16-11-8-12-28(16)21(31)18(14(3)4)27-34(32,33)15-9-6-5-7-10-15/h5-7,9-10,13-14,16-18,27H,8,11-12H2,1-4H3,(H,26,30)/t16-,17-,18-/m0/s1
InChIKeyFZHRJVXERYVRSK-BZSNNMDCSA-N
MW505.56 g/mol
LogP2.25
Rot. Bonds9

About (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 73350319) has the molecular formula C22H30F3N3O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID73350319
Molecular FormulaC22H30F3N3O5S
Molecular Weight505.56 g/mol
Exact Mass505.19
IUPAC Name(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C22H30F3N3O5S/c1-13(2)17(19(29)22(23,24)25)26-20(30)16-11-8-12-28(16)21(31)18(14(3)4)27-34(32,33)15-9-6-5-7-10-15/h5-7,9-10,13-14,16-18,27H,8,11-12H2,1-4H3,(H,26,30)/t16-,17-,18-/m0/s1
InChIKeyFZHRJVXERYVRSK-BZSNNMDCSA-N
XLogP2.25
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 73350319) is (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is FZHRJVXERYVRSK-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H30F3N3O5S/c1-13(2)17(19(29)22(23,24)25)26-20(30)16-11-8-12-28(16)21(31)18(14(3)4)27-34(32,33)15-9-6-5-7-10-15/h5-7,9-10,13-14,16-18,27H,8,11-12H2,1-4H3,(H,26,30)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 505.56 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73350319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).