benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C33H47F2N5O7 — CID 143358486

About benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 143358486) has the molecular formula C33H47F2N5O7 and a molecular weight of 663.76 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 143358486
• Molecular Formula: C33H47F2N5O7
• Molecular Weight: 663.76 g/mol
• Exact Mass: 663.34
• IUPAC Name: benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: CC[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)OCc2ccccc2)C(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C33H47F2N5O7/c1-7-19-13-23(28(43)37-22(25(41)27(36)42)14-21-15-33(21,34)35)40(16-19)29(44)26(32(4,5)6)39-31(46)38-24(18(2)3)30(45)47-17-20-11-9-8-10-12-20/h8-12,18-19,21-24,26H,7,13-17H2,1-6H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t19-,21?,22?,23+,24+,26-/m1/s1
• InChIKey: ZFWRJRUDRPBNGY-XHUQQRJTSA-N
• XLogP: 2.68
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.76
LogP ≤ 5	2.68
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 benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 143358486) is benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is CC[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)OCc2ccccc2)C(C)C)C(C)(C)C)C1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is ZFWRJRUDRPBNGY-XHUQQRJTSA-N. The full InChI is InChI=1S/C33H47F2N5O7/c1-7-19-13-23(28(43)37-22(25(41)27(36)42)14-21-15-33(21,34)35)40(16-19)29(44)26(32(4,5)6)39-31(46)38-24(18(2)3)30(45)47-17-20-11-9-8-10-12-20/h8-12,18-19,21-24,26H,7,13-17H2,1-6H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t19-,21?,22?,23+,24+,26-/m1/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 663.76 g/mol, XLogP of 2.68, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]carbamoyl]-4-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 143358486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).