1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C30H39F3N4O8 — CID 23571450

About 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 23571450) has the molecular formula C30H39F3N4O8 and a molecular weight of 640.66 g/mol. Its IUPAC name is 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 23571450
• Molecular Formula: C30H39F3N4O8
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.27
• IUPAC Name: 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1CC1(NC(=O)C1CC(OC(=O)Nc2cccc(C(F)(F)F)c2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H39F3N4O8/c1-8-16-14-29(16,24(40)41)36-22(38)20-13-19(44-25(42)34-18-11-9-10-17(12-18)30(31,32)33)15-37(20)23(39)21(27(2,3)4)35-26(43)45-28(5,6)7/h8-12,16,19-21H,1,13-15H2,2-7H3,(H,34,42)(H,35,43)(H,36,38)(H,40,41)
• InChIKey: DUXGMTDGBPWTKM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 23571450) is 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)C1CC(OC(=O)Nc2cccc(C(F)(F)F)c2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.

What is the InChIKey of 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is DUXGMTDGBPWTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N4O8/c1-8-16-14-29(16,24(40)41)36-22(38)20-13-19(44-25(42)34-18-11-9-10-17(12-18)30(31,32)33)15-37(20)23(39)21(27(2,3)4)35-26(43)45-28(5,6)7/h8-12,16,19-21H,1,13-15H2,2-7H3,(H,34,42)(H,35,43)(H,36,38)(H,40,41).

What are the key properties of 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 640.66 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 23571450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).