(4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

C31H38N4O5S — CID 143897366

About (4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

(4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 143897366) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is (4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
• PubChem CID: 143897366
• Molecular Formula: C31H38N4O5S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.26
• IUPAC Name: (4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
• SMILES: CCCCC/C=C\C1CC1C(=O)O.NC(=O)C1C[C@@H](Oc2nc3ccccc3s2)CN1C(=O)CNc1ccccc1
• InChI: InChI=1S/C20H20N4O3S.C11H18O2/c21-19(26)16-10-14(27-20-23-15-8-4-5-9-17(15)28-20)12-24(16)18(25)11-22-13-6-2-1-3-7-13;1-2-3-4-5-6-7-9-8-10(9)11(12)13/h1-9,14,16,22H,10-12H2,(H2,21,26);6-7,9-10H,2-5,8H2,1H3,(H,12,13)/b;7-6-/t14-,16?;/m1./s1
• InChIKey: CPLIJTSXMCHMFH-GQIZGDCFSA-N
• XLogP: 5.09
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

The IUPAC name of (4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (CID 143897366) is (4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for (4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for (4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is CCCCC/C=C\C1CC1C(=O)O.NC(=O)C1C[C@@H](Oc2nc3ccccc3s2)CN1C(=O)CNc1ccccc1.

What is the InChIKey of (4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

The InChIKey is CPLIJTSXMCHMFH-GQIZGDCFSA-N. The full InChI is InChI=1S/C20H20N4O3S.C11H18O2/c21-19(26)16-10-14(27-20-23-15-8-4-5-9-17(15)28-20)12-24(16)18(25)11-22-13-6-2-1-3-7-13;1-2-3-4-5-6-7-9-8-10(9)11(12)13/h1-9,14,16,22H,10-12H2,(H2,21,26);6-7,9-10H,2-5,8H2,1H3,(H,12,13)/b;7-6-/t14-,16?;/m1./s1.

What are the key properties of (4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

(4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 578.74 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143897366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).