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

C23H32F3N3O6S — CID 10626170

IUPAC(2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
InChIInChI=1S/C23H32F3N3O6S/c1-13(2)18(20(30)23(24,25)26)27-21(31)17-7-6-12-29(17)22(32)19(14(3)4)28-36(33,34)16-10-8-15(35-5)9-11-16/h8-11,13-14,17-19,28H,6-7,12H2,1-5H3,(H,27,31)/t17-,18?,19-/m0/s1
InChIKeyDHXXXXWXJHXVDH-JVUMBYKBSA-N
MW535.59 g/mol
LogP2.26
Rot. Bonds10

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

(2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 10626170) has the molecular formula C23H32F3N3O6S and a molecular weight of 535.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
PubChem CID10626170
Molecular FormulaC23H32F3N3O6S
Molecular Weight535.59 g/mol
Exact Mass535.20
IUPAC Name(2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
InChIInChI=1S/C23H32F3N3O6S/c1-13(2)18(20(30)23(24,25)26)27-21(31)17-7-6-12-29(17)22(32)19(14(3)4)28-36(33,34)16-10-8-15(35-5)9-11-16/h8-11,13-14,17-19,28H,6-7,12H2,1-5H3,(H,27,31)/t17-,18?,19-/m0/s1
InChIKeyDHXXXXWXJHXVDH-JVUMBYKBSA-N
XLogP2.26
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-Hydroxy 1N(4-methoxyphenyl)sulfonyl-4-(Z,E-N-methoxyimino)pyrrolidine-2R-carboxamide
CID 445010
DPP-4 ligand 14
CID 23647142
Cyclohexylalanine derived inhibitor, 18
CID 23647717
Cyclohexylalanine derived inhibitor, 19
CID 23647719
1-(4-Methoxy-benzenesulfonyl)-piperidine-3-carboxylic acid cyclohexylamide
CID 645701
N-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 49797357
(2R)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 71817136
2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
CID 66560622
(2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 17754173
1-{N-[(4-methoxyphenyl)sulfonyl]-N-methylglycyl}piperidine-4-carboxamide
CID 982331
2-[(4-methoxyphenyl)sulfonylamino]-N-propylbutanamide
CID 3244614
4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide
CID 5323389

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (CID 10626170) is (2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is DHXXXXWXJHXVDH-JVUMBYKBSA-N. The full InChI is InChI=1S/C23H32F3N3O6S/c1-13(2)18(20(30)23(24,25)26)27-21(31)17-7-6-12-29(17)22(32)19(14(3)4)28-36(33,34)16-10-8-15(35-5)9-11-16/h8-11,13-14,17-19,28H,6-7,12H2,1-5H3,(H,27,31)/t17-,18?,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10626170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).