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

C32H34ClN5O2S — CID 10793492

IUPAC(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C32H34ClN5O2S/c33-26-13-6-4-11-24(26)21-36-32(41)38-18-8-15-29(38)31(40)37-28(19-22-9-2-1-3-10-22)30(39)34-17-16-23-20-35-27-14-7-5-12-25(23)27/h1-7,9-14,20,28-29,35H,8,15-19,21H2,(H,34,39)(H,36,41)(H,37,40)/t28-,29-/m0/s1
InChIKeyQPYYKHVKRDAGGT-VMPREFPWSA-N
MW588.18 g/mol
LogP4.75
Rot. Bonds10

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

(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10793492) has the molecular formula C32H34ClN5O2S and a molecular weight of 588.18 g/mol. Its IUPAC name is (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-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)ethylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID10793492
Molecular FormulaC32H34ClN5O2S
Molecular Weight588.18 g/mol
Exact Mass587.21
IUPAC Name(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C32H34ClN5O2S/c33-26-13-6-4-11-24(26)21-36-32(41)38-18-8-15-29(38)31(40)37-28(19-22-9-2-1-3-10-22)30(39)34-17-16-23-20-35-27-14-7-5-12-25(23)27/h1-7,9-14,20,28-29,35H,8,15-19,21H2,(H,34,39)(H,36,41)(H,37,40)/t28-,29-/m0/s1
InChIKeyQPYYKHVKRDAGGT-VMPREFPWSA-N
XLogP4.75
TPSA89.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.18
LogP ≤ 54.75
H-Bond Donors ≤ 54
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)ethylamino]-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)ethylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 10793492) is (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-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)ethylamino]-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)ethylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is O=C(NCCc1c[nH]c2ccccc12)[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)ethylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is QPYYKHVKRDAGGT-VMPREFPWSA-N. The full InChI is InChI=1S/C32H34ClN5O2S/c33-26-13-6-4-11-24(26)21-36-32(41)38-18-8-15-29(38)31(40)37-28(19-22-9-2-1-3-10-22)30(39)34-17-16-23-20-35-27-14-7-5-12-25(23)27/h1-7,9-14,20,28-29,35H,8,15-19,21H2,(H,34,39)(H,36,41)(H,37,40)/t28-,29-/m0/s1.
What are the key properties of (2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 588.18 g/mol, XLogP of 4.75, 10 rotatable bonds, 4 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)ethylamino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10793492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).