(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C33H36ClN5O2S — CID 10769914

IUPAC(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCN(CCc1c[nH]c2ccccc12)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C33H36ClN5O2S/c1-38(19-17-24-21-35-28-15-8-6-13-26(24)28)32(41)29(20-23-10-3-2-4-11-23)37-31(40)30-16-9-18-39(30)33(42)36-22-25-12-5-7-14-27(25)34/h2-8,10-15,21,29-30,35H,9,16-20,22H2,1H3,(H,36,42)(H,37,40)/t29-,30-/m0/s1
InChIKeyBQCKRPSACBCWTC-KYJUHHDHSA-N
MW602.20 g/mol
LogP5.09
Rot. Bonds10

About (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10769914) has the molecular formula C33H36ClN5O2S and a molecular weight of 602.20 g/mol. Its IUPAC name is (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID10769914
Molecular FormulaC33H36ClN5O2S
Molecular Weight602.20 g/mol
Exact Mass601.23
IUPAC Name(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCN(CCc1c[nH]c2ccccc12)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C33H36ClN5O2S/c1-38(19-17-24-21-35-28-15-8-6-13-26(24)28)32(41)29(20-23-10-3-2-4-11-23)37-31(40)30-16-9-18-39(30)33(42)36-22-25-12-5-7-14-27(25)34/h2-8,10-15,21,29-30,35H,9,16-20,22H2,1H3,(H,36,42)(H,37,40)/t29-,30-/m0/s1
InChIKeyBQCKRPSACBCWTC-KYJUHHDHSA-N
XLogP5.09
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.20
LogP ≤ 55.09
H-Bond Donors ≤ 53
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-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 10769914) is (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CN(CCc1c[nH]c2ccccc12)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-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is BQCKRPSACBCWTC-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H36ClN5O2S/c1-38(19-17-24-21-35-28-15-8-6-13-26(24)28)32(41)29(20-23-10-3-2-4-11-23)37-31(40)30-16-9-18-39(30)33(42)36-22-25-12-5-7-14-27(25)34/h2-8,10-15,21,29-30,35H,9,16-20,22H2,1H3,(H,36,42)(H,37,40)/t29-,30-/m0/s1.
What are the key properties of (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 602.20 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 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-[2-(1H-indol-3-yl)ethyl-methylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10769914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).