3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid)

C16H27BF6N4O10S — CID 158522658

About 3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid)

3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158522658) has the molecular formula C16H27BF6N4O10S and a molecular weight of 592.28 g/mol. Its IUPAC name is 3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158522658
• Molecular Formula: C16H27BF6N4O10S
• Molecular Weight: 592.28 g/mol
• Exact Mass: 592.14
• IUPAC Name: 3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: NC1(CNS(=O)(=O)N2C[C@H](CCCB(O)O)[C@](N)(OC=O)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C12H25BN4O6S.2C2HF3O2/c14-11(3-4-11)7-16-24(21,22)17-6-10(2-1-5-13(19)20)12(15,8-17)23-9-18;2*3-2(4,5)1(6)7/h9-10,16,19-20H,1-8,14-15H2;2*(H,6,7)/t10-,12+;;/m0../s1
• InChIKey: MEWBCYQFTNTFLJ-VWXHXBRYSA-N
• XLogP: -1.41
• TPSA: 242.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.28
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid) (CID 158522658) is 3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid) is NC1(CNS(=O)(=O)N2C[C@H](CCCB(O)O)[C@](N)(OC=O)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MEWBCYQFTNTFLJ-VWXHXBRYSA-N. The full InChI is InChI=1S/C12H25BN4O6S.2C2HF3O2/c14-11(3-4-11)7-16-24(21,22)17-6-10(2-1-5-13(19)20)12(15,8-17)23-9-18;2*3-2(4,5)1(6)7/h9-10,16,19-20H,1-8,14-15H2;2*(H,6,7)/t10-,12+;;/m0../s1.

What are the key properties of 3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid)?

3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 592.28 g/mol, XLogP of -1.41, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4S)-4-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-formyloxypyrrolidin-3-yl]propylboronic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158522658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).