(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C34H35ClN4O2S — CID 10507772

IUPAC(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccc2ccccc2c1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C34H35ClN4O2S/c1-38(23-25-17-18-26-12-5-6-13-27(26)20-25)33(41)30(21-24-10-3-2-4-11-24)37-32(40)31-16-9-19-39(31)34(42)36-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
InChIKeyLFPXAUUEPXMIAW-CONSDPRKSA-N
MW599.20 g/mol
LogP5.72
Rot. Bonds9

About (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10507772) has the molecular formula C34H35ClN4O2S and a molecular weight of 599.20 g/mol. Its IUPAC name is (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID10507772
Molecular FormulaC34H35ClN4O2S
Molecular Weight599.20 g/mol
Exact Mass598.22
IUPAC Name(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccc2ccccc2c1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C34H35ClN4O2S/c1-38(23-25-17-18-26-12-5-6-13-27(26)20-25)33(41)30(21-24-10-3-2-4-11-24)37-32(40)31-16-9-19-39(31)34(42)36-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
InChIKeyLFPXAUUEPXMIAW-CONSDPRKSA-N
XLogP5.72
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.20
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 10507772) is (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CN(Cc1ccc2ccccc2c1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl.
What is the InChIKey of (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LFPXAUUEPXMIAW-CONSDPRKSA-N. The full InChI is InChI=1S/C34H35ClN4O2S/c1-38(23-25-17-18-26-12-5-6-13-27(26)20-25)33(41)30(21-24-10-3-2-4-11-24)37-32(40)31-16-9-19-39(31)34(42)36-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1.
What are the key properties of (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 599.20 g/mol, XLogP of 5.72, 9 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-[methyl(naphthalen-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10507772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).