[(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

C37H55N5O7 — CID 143356293

About [(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

[(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 143356293) has the molecular formula C37H55N5O7 and a molecular weight of 681.88 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 143356293
• Molecular Formula: C37H55N5O7
• Molecular Weight: 681.88 g/mol
• Exact Mass: 681.41
• IUPAC Name: [(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: C=C[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)O[C@H](C)c2ccccc2)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(=O)NC
• InChI: InChI=1S/C37H55N5O7/c1-10-24-19-20-42(27(24)31(44)39-26(21-23-15-14-16-23)28(43)32(45)38-9)33(46)29(36(3,4)5)40-35(48)41-30(37(6,7)8)34(47)49-22(2)25-17-12-11-13-18-25/h10-13,17-18,22-24,26-27,29-30H,1,14-16,19-21H2,2-9H3,(H,38,45)(H,39,44)(H2,40,41,48)/t22-,24+,26?,27+,29-,30-/m1/s1
• InChIKey: WUAFFBYCFJUROO-FAHSIIGFSA-N
• XLogP: 3.81
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.88
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of [(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 143356293) is [(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for [(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for [(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is C=C[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)O[C@H](C)c2ccccc2)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(=O)NC.

What is the InChIKey of [(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is WUAFFBYCFJUROO-FAHSIIGFSA-N. The full InChI is InChI=1S/C37H55N5O7/c1-10-24-19-20-42(27(24)31(44)39-26(21-23-15-14-16-23)28(43)32(45)38-9)33(46)29(36(3,4)5)40-35(48)41-30(37(6,7)8)34(47)49-22(2)25-17-12-11-13-18-25/h10-13,17-18,22-24,26-27,29-30H,1,14-16,19-21H2,2-9H3,(H,38,45)(H,39,44)(H2,40,41,48)/t22-,24+,26?,27+,29-,30-/m1/s1.

What are the key properties of [(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

[(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 681.88 g/mol, XLogP of 3.81, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 143356293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).