tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate

C23H37F3N4O6 — CID 73351639

About tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate

tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate (PubChem CID 73351639) has the molecular formula C23H37F3N4O6 and a molecular weight of 522.57 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate
• PubChem CID: 73351639
• Molecular Formula: C23H37F3N4O6
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.27
• IUPAC Name: tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NCC(=O)OC(C)(C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C23H37F3N4O6/c1-12(2)17(18(32)23(24,25)26)29-20(34)15-9-8-10-30(15)21(35)14(4)28-19(33)13(3)27-11-16(31)36-22(5,6)7/h12-15,17,27H,8-11H2,1-7H3,(H,28,33)(H,29,34)/t13-,14-,15-,17-/m0/s1
• InChIKey: LPNCXEMLAWVDBF-JKQORVJESA-N
• XLogP: 1.07
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate (CID 73351639) is tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NCC(=O)OC(C)(C)C)C(=O)C(F)(F)F.

What is the InChIKey of tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate?

The InChIKey is LPNCXEMLAWVDBF-JKQORVJESA-N. The full InChI is InChI=1S/C23H37F3N4O6/c1-12(2)17(18(32)23(24,25)26)29-20(34)15-9-8-10-30(15)21(35)14(4)28-19(33)13(3)27-11-16(31)36-22(5,6)7/h12-15,17,27H,8-11H2,1-7H3,(H,28,33)(H,29,34)/t13-,14-,15-,17-/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate?

tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate has a molecular weight of 522.57 g/mol, XLogP of 1.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]amino]acetate is sourced from PubChem (CID 73351639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).