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

C34H35ClN4O2S — CID 10651193

IUPAC(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C34H35ClN4O2S/c1-38(23-24-11-3-2-4-12-24)33(41)30(21-26-16-9-15-25-13-5-7-17-28(25)26)37-32(40)31-19-10-20-39(31)34(42)36-22-27-14-6-8-18-29(27)35/h2-9,11-18,30-31H,10,19-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
InChIKeyXRKJXJABWKMSDY-CONSDPRKSA-N
MW599.20 g/mol
LogP5.72
Rot. Bonds9

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

(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide (PubChem CID 10651193) has the molecular formula C34H35ClN4O2S and a molecular weight of 599.20 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
PubChem CID10651193
Molecular FormulaC34H35ClN4O2S
Molecular Weight599.20 g/mol
Exact Mass598.22
IUPAC Name(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C34H35ClN4O2S/c1-38(23-24-11-3-2-4-12-24)33(41)30(21-26-16-9-15-25-13-5-7-17-28(25)26)37-32(40)31-19-10-20-39(31)34(42)36-22-27-14-6-8-18-29(27)35/h2-9,11-18,30-31H,10,19-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
InChIKeyXRKJXJABWKMSDY-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)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide (CID 10651193) is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-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-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The InChIKey is XRKJXJABWKMSDY-CONSDPRKSA-N. The full InChI is InChI=1S/C34H35ClN4O2S/c1-38(23-24-11-3-2-4-12-24)33(41)30(21-26-16-9-15-25-13-5-7-17-28(25)26)37-32(40)31-19-10-20-39(31)34(42)36-22-27-14-6-8-18-29(27)35/h2-9,11-18,30-31H,10,19-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]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)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10651193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).