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

C35H37ClN4O2S — CID 10555763

IUPAC(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C35H37ClN4O2S/c1-38(24-25-11-4-3-5-12-25)33(41)32(22-26-18-19-27-13-6-7-14-28(27)21-26)39(2)34(42)31-17-10-20-40(31)35(43)37-23-29-15-8-9-16-30(29)36/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,37,43)/t31-,32-/m0/s1
InChIKeyRGYAEWZDVHSMCE-ACHIHNKUSA-N
MW613.23 g/mol
LogP6.06
Rot. Bonds9

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

(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 10555763) has the molecular formula C35H37ClN4O2S and a molecular weight of 613.23 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID10555763
Molecular FormulaC35H37ClN4O2S
Molecular Weight613.23 g/mol
Exact Mass612.23
IUPAC Name(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C35H37ClN4O2S/c1-38(24-25-11-4-3-5-12-25)33(41)32(22-26-18-19-27-13-6-7-14-28(27)21-26)39(2)34(42)31-17-10-20-40(31)35(43)37-23-29-15-8-9-16-30(29)36/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,37,43)/t31-,32-/m0/s1
InChIKeyRGYAEWZDVHSMCE-ACHIHNKUSA-N
XLogP6.06
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.23
LogP ≤ 56.06
H-Bond Donors ≤ 51
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)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide (CID 10555763) is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is RGYAEWZDVHSMCE-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H37ClN4O2S/c1-38(24-25-11-4-3-5-12-25)33(41)32(22-26-18-19-27-13-6-7-14-28(27)21-26)39(2)34(42)31-17-10-20-40(31)35(43)37-23-29-15-8-9-16-30(29)36/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,37,43)/t31-,32-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 613.23 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10555763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).