N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C28H31F3N4O5S — CID 10210621

About N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 10210621) has the molecular formula C28H31F3N4O5S and a molecular weight of 592.64 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• PubChem CID: 10210621
• Molecular Formula: C28H31F3N4O5S
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.20
• IUPAC Name: N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1noc(C)c1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(Cc1csc2ccccc12)C(=O)C(F)(F)F)C(C)C
• InChI: InChI=1S/C28H31F3N4O5S/c1-14(2)23(33-26(38)22-15(3)34-40-16(22)4)27(39)35-11-7-9-20(35)25(37)32-19(24(36)28(29,30)31)12-17-13-41-21-10-6-5-8-18(17)21/h5-6,8,10,13-14,19-20,23H,7,9,11-12H2,1-4H3,(H,32,37)(H,33,38)/t19?,20-,23-/m0/s1
• InChIKey: ZNPRSVIQHLEXKY-MQBGSOHWSA-N
• XLogP: 4.11
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 10210621) is N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(Cc1csc2ccccc12)C(=O)C(F)(F)F)C(C)C.

What is the InChIKey of N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The InChIKey is ZNPRSVIQHLEXKY-MQBGSOHWSA-N. The full InChI is InChI=1S/C28H31F3N4O5S/c1-14(2)23(33-26(38)22-15(3)34-40-16(22)4)27(39)35-11-7-9-20(35)25(37)32-19(24(36)28(29,30)31)12-17-13-41-21-10-6-5-8-18(17)21/h5-6,8,10,13-14,19-20,23H,7,9,11-12H2,1-4H3,(H,32,37)(H,33,38)/t19?,20-,23-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 592.64 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[[1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 10210621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).