methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate

C31H36F3N3O6 — CID 70049334

About methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate

methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate (PubChem CID 70049334) has the molecular formula C31H36F3N3O6 and a molecular weight of 603.64 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate
• PubChem CID: 70049334
• Molecular Formula: C31H36F3N3O6
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.26
• IUPAC Name: methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)N[C@H](C(=O)N(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)C2Cc3ccccc3C2)C(C)C)cc1
• InChI: InChI=1S/C31H36F3N3O6/c1-17(2)25(27(39)31(32,33)34)35-24(38)16-37(23-14-21-8-6-7-9-22(21)15-23)29(41)26(18(3)4)36-28(40)19-10-12-20(13-11-19)30(42)43-5/h6-13,17-18,23,25-26H,14-16H2,1-5H3,(H,35,38)(H,36,40)/t25?,26-/m0/s1
• InChIKey: PVQUBJPBJXAPNO-AMVUTOCUSA-N
• XLogP: 3.50
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate?

The IUPAC name of methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate (CID 70049334) is methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate.

What is the SMILES notation for methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate?

The canonical SMILES for methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N[C@H](C(=O)N(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)C2Cc3ccccc3C2)C(C)C)cc1.

What is the InChIKey of methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate?

The InChIKey is PVQUBJPBJXAPNO-AMVUTOCUSA-N. The full InChI is InChI=1S/C31H36F3N3O6/c1-17(2)25(27(39)31(32,33)34)35-24(38)16-37(23-14-21-8-6-7-9-22(21)15-23)29(41)26(18(3)4)36-28(40)19-10-12-20(13-11-19)30(42)43-5/h6-13,17-18,23,25-26H,14-16H2,1-5H3,(H,35,38)(H,36,40)/t25?,26-/m0/s1.

What are the key properties of methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate?

methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate has a molecular weight of 603.64 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 70049334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).