2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide

C32H39ClN2O4S — CID 67864282

IUPAC2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1SCc1ccc(OC)cc1)N(C(=O)C(C)(Cl)CC(C)C)c1ccccc1
InChIInChI=1S/C32H39ClN2O4S/c1-22(2)20-32(3,33)31(37)35(25-10-8-7-9-11-25)28(30(36)34-4)18-24-14-17-27(39-6)19-29(24)40-21-23-12-15-26(38-5)16-13-23/h7-17,19,22,28H,18,20-21H2,1-6H3,(H,34,36)/t28-,32?/m0/s1
InChIKeyAEYMWSWUUDLOAF-MLAKCTNMSA-N
MW583.19 g/mol
LogP6.73
Rot. Bonds13

About 2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide

2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide (PubChem CID 67864282) has the molecular formula C32H39ClN2O4S and a molecular weight of 583.19 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide
PubChem CID67864282
Molecular FormulaC32H39ClN2O4S
Molecular Weight583.19 g/mol
Exact Mass582.23
IUPAC Name2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1SCc1ccc(OC)cc1)N(C(=O)C(C)(Cl)CC(C)C)c1ccccc1
InChIInChI=1S/C32H39ClN2O4S/c1-22(2)20-32(3,33)31(37)35(25-10-8-7-9-11-25)28(30(36)34-4)18-24-14-17-27(39-6)19-29(24)40-21-23-12-15-26(38-5)16-13-23/h7-17,19,22,28H,18,20-21H2,1-6H3,(H,34,36)/t28-,32?/m0/s1
InChIKeyAEYMWSWUUDLOAF-MLAKCTNMSA-N
XLogP6.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.19
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide
CID 154362917
N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide
CID 22844715
2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132623825
2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one
CID 174863541
methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
CID 102387641
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132661311
2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132661305
2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132616236
2-cyano-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 15168845
2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid
CID 19891905
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)acetate
CID 8011293
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 118256663

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide?
The IUPAC name of 2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide (CID 67864282) is 2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide.
What is the SMILES notation for 2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide?
The canonical SMILES for 2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide is CNC(=O)[C@H](Cc1ccc(OC)cc1SCc1ccc(OC)cc1)N(C(=O)C(C)(Cl)CC(C)C)c1ccccc1.
What is the InChIKey of 2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide?
The InChIKey is AEYMWSWUUDLOAF-MLAKCTNMSA-N. The full InChI is InChI=1S/C32H39ClN2O4S/c1-22(2)20-32(3,33)31(37)35(25-10-8-7-9-11-25)28(30(36)34-4)18-24-14-17-27(39-6)19-29(24)40-21-23-12-15-26(38-5)16-13-23/h7-17,19,22,28H,18,20-21H2,1-6H3,(H,34,36)/t28-,32?/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide?
2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide has a molecular weight of 583.19 g/mol, XLogP of 6.73, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenylpentanamide is sourced from PubChem (CID 67864282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).