(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C31H33ClN4O2S — CID 10792994

About (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10792994) has the molecular formula C31H33ClN4O2S and a molecular weight of 561.15 g/mol. Its IUPAC name is (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 10792994
• Molecular Formula: C31H33ClN4O2S
• Molecular Weight: 561.15 g/mol
• Exact Mass: 560.20
• IUPAC Name: (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
• InChI: InChI=1S/C31H33ClN4O2S/c32-26-14-7-6-12-24(26)20-33-31(39)36-17-8-15-28(36)29(37)34-27(19-22-9-2-1-3-10-22)30(38)35-18-16-23-11-4-5-13-25(23)21-35/h1-7,9-14,27-28H,8,15-21H2,(H,33,39)(H,34,37)/t27-,28-/m0/s1
• InChIKey: ZWGBYSYEAMYQIP-NSOVKSMOSA-N
• XLogP: 4.49
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.15
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 10792994) is (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl.

What is the InChIKey of (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is ZWGBYSYEAMYQIP-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H33ClN4O2S/c32-26-14-7-6-12-24(26)20-33-31(39)36-17-8-15-28(36)29(37)34-27(19-22-9-2-1-3-10-22)30(38)35-18-16-23-11-4-5-13-25(23)21-35/h1-7,9-14,27-28H,8,15-21H2,(H,33,39)(H,34,37)/t27-,28-/m0/s1.

What are the key properties of (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 561.15 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10792994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).