4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide

C20H28F3N5O4S — CID 10152215

IUPAC4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C20H28F3N5O4S/c1-9(2)13(16(29)20(21,22)23)24-17(30)12-7-6-8-28(12)19(32)14(10(3)4)25-18(31)15-11(5)26-27-33-15/h9-10,12-14H,6-8H2,1-5H3,(H,24,30)(H,25,31)/t12-,13-,14-/m0/s1
InChIKeyIQSMOXCRUVVPBS-IHRRRGAJSA-N
MW491.54 g/mol
LogP1.86
Rot. Bonds8

About 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide

4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide (PubChem CID 10152215) has the molecular formula C20H28F3N5O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide
PubChem CID10152215
Molecular FormulaC20H28F3N5O4S
Molecular Weight491.54 g/mol
Exact Mass491.18
IUPAC Name4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C20H28F3N5O4S/c1-9(2)13(16(29)20(21,22)23)24-17(30)12-7-6-8-28(12)19(32)14(10(3)4)25-18(31)15-11(5)26-27-33-15/h9-10,12-14H,6-8H2,1-5H3,(H,24,30)(H,25,31)/t12-,13-,14-/m0/s1
InChIKeyIQSMOXCRUVVPBS-IHRRRGAJSA-N
XLogP1.86
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide (CID 10152215) is 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide is Cc1nnsc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C.
What is the InChIKey of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is IQSMOXCRUVVPBS-IHRRRGAJSA-N. The full InChI is InChI=1S/C20H28F3N5O4S/c1-9(2)13(16(29)20(21,22)23)24-17(30)12-7-6-8-28(12)19(32)14(10(3)4)25-18(31)15-11(5)26-27-33-15/h9-10,12-14H,6-8H2,1-5H3,(H,24,30)(H,25,31)/t12-,13-,14-/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide?
4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 10152215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).