(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide

C33H36ClN5O2S — CID 10531666

IUPAC(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C33H36ClN5O2S/c1-37-22-25(26-14-7-9-16-29(26)37)19-28(32(41)38(2)21-23-11-4-3-5-12-23)36-31(40)30-17-10-18-39(30)33(42)35-20-24-13-6-8-15-27(24)34/h3-9,11-16,22,28,30H,10,17-21H2,1-2H3,(H,35,42)(H,36,40)/t28-,30-/m0/s1
InChIKeyRAMQTGXNUULPTD-JDXGNMNLSA-N
MW602.20 g/mol
LogP5.06
Rot. Bonds9

About (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide (PubChem CID 10531666) has the molecular formula C33H36ClN5O2S and a molecular weight of 602.20 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
PubChem CID10531666
Molecular FormulaC33H36ClN5O2S
Molecular Weight602.20 g/mol
Exact Mass601.23
IUPAC Name(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C33H36ClN5O2S/c1-37-22-25(26-14-7-9-16-29(26)37)19-28(32(41)38(2)21-23-11-4-3-5-12-23)36-31(40)30-17-10-18-39(30)33(42)35-20-24-13-6-8-15-27(24)34/h3-9,11-16,22,28,30H,10,17-21H2,1-2H3,(H,35,42)(H,36,40)/t28-,30-/m0/s1
InChIKeyRAMQTGXNUULPTD-JDXGNMNLSA-N
XLogP5.06
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.20
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-1-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10507771
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
CID 10817360
N-[(1-methylindol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110371599
tert-butyl (2S)-2-[[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230204
tert-butyl (2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230213
(2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid
CID 22877482
(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(2-carbamoylphenyl)pyrrolidine-1,2-dicarboxamide
CID 10817013
4-N-benzyl-1-N-[(2-chlorophenyl)methyl]-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109148273
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
CID 67029622
(2S)-1-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 28509931
(2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide
CID 122164804
(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71372548

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide (CID 10531666) is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The InChIKey is RAMQTGXNUULPTD-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H36ClN5O2S/c1-37-22-25(26-14-7-9-16-29(26)37)19-28(32(41)38(2)21-23-11-4-3-5-12-23)36-31(40)30-17-10-18-39(30)33(42)35-20-24-13-6-8-15-27(24)34/h3-9,11-16,22,28,30H,10,17-21H2,1-2H3,(H,35,42)(H,36,40)/t28-,30-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide has a molecular weight of 602.20 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10531666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).