tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

C32H54F3N5O7 — CID 143359389

About tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 143359389) has the molecular formula C32H54F3N5O7 and a molecular weight of 677.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 143359389
• Molecular Formula: C32H54F3N5O7
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.40
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: CC(C)(C)OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)(C)C)[C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C32H54F3N5O7/c1-28(2,3)17-14-16-40(19(17)24(43)37-18(20(41)23(36)42)13-15-32(33,34)35)25(44)21(29(4,5)6)38-27(46)39-22(30(7,8)9)26(45)47-31(10,11)12/h17-19,21-22H,13-16H2,1-12H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t17-,18?,19-,21+,22+/m0/s1
• InChIKey: ULIBEAHOKYJUOB-VMVBMZOTSA-N
• XLogP: 3.60
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 143359389) is tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is CC(C)(C)OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)(C)C)[C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is ULIBEAHOKYJUOB-VMVBMZOTSA-N. The full InChI is InChI=1S/C32H54F3N5O7/c1-28(2,3)17-14-16-40(19(17)24(43)37-18(20(41)23(36)42)13-15-32(33,34)35)25(44)21(29(4,5)6)38-27(46)39-22(30(7,8)9)26(45)47-31(10,11)12/h17-19,21-22H,13-16H2,1-12H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t17-,18?,19-,21+,22+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 677.81 g/mol, XLogP of 3.60, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 143359389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).