tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate

C25H38FN5O5 — CID 70126933

About tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate

tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate (PubChem CID 70126933) has the molecular formula C25H38FN5O5 and a molecular weight of 507.61 g/mol. Its IUPAC name is tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate
• PubChem CID: 70126933
• Molecular Formula: C25H38FN5O5
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.29
• IUPAC Name: tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate
• SMILES: CC(C)(C)OC(=O)C(N)C1CCN(c2cc(NC3CC3)c(C(=O)N(N)C(=O)OC(C)(C)C)cc2F)C1
• InChI: InChI=1S/C25H38FN5O5/c1-24(2,3)35-22(33)20(27)14-9-10-30(13-14)19-12-18(29-15-7-8-15)16(11-17(19)26)21(32)31(28)23(34)36-25(4,5)6/h11-12,14-15,20,29H,7-10,13,27-28H2,1-6H3
• InChIKey: XTGDUILVYWKVMY-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 140.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate (CID 70126933) is tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate is CC(C)(C)OC(=O)C(N)C1CCN(c2cc(NC3CC3)c(C(=O)N(N)C(=O)OC(C)(C)C)cc2F)C1.

What is the InChIKey of tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate?

The InChIKey is XTGDUILVYWKVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN5O5/c1-24(2,3)35-22(33)20(27)14-9-10-30(13-14)19-12-18(29-15-7-8-15)16(11-17(19)26)21(32)31(28)23(34)36-25(4,5)6/h11-12,14-15,20,29H,7-10,13,27-28H2,1-6H3.

What are the key properties of tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate?

tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate has a molecular weight of 507.61 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 70126933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).