tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

C34H55F2N5O7 — CID 162581181

About tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 162581181) has the molecular formula C34H55F2N5O7 and a molecular weight of 683.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 162581181
• Molecular Formula: C34H55F2N5O7
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.41
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: C=CC(C)(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2(F)F)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C34H55F2N5O7/c1-13-33(11,12)19-15-21(26(44)38-20(22(42)25(37)43)14-18-16-34(18,35)36)41(17-19)27(45)23(30(2,3)4)39-29(47)40-24(31(5,6)7)28(46)48-32(8,9)10/h13,18-21,23-24H,1,14-17H2,2-12H3,(H2,37,43)(H,38,44)(H2,39,40,47)/t18?,19-,20?,21+,23-,24-/m1/s1
• InChIKey: QPFNQQXZTJISHS-DNVYGMSPSA-N
• XLogP: 3.47
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	3.47
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 tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 162581181) is tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-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,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is C=CC(C)(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2(F)F)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is QPFNQQXZTJISHS-DNVYGMSPSA-N. The full InChI is InChI=1S/C34H55F2N5O7/c1-13-33(11,12)19-15-21(26(44)38-20(22(42)25(37)43)14-18-16-34(18,35)36)41(17-19)27(45)23(30(2,3)4)39-29(47)40-24(31(5,6)7)28(46)48-32(8,9)10/h13,18-21,23-24H,1,14-17H2,2-12H3,(H2,37,43)(H,38,44)(H2,39,40,47)/t18?,19-,20?,21+,23-,24-/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

tert-butyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 683.84 g/mol, XLogP of 3.47, 12 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,4S)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 162581181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).