2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide

C32H39ClN2O4S — CID 154362917

IUPAC2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(C)(CC(C)C)c1c(Cl)cccc1SCc1ccc(OC)cc1
InChIInChI=1S/C32H39ClN2O4S/c1-21(2)19-32(3,31(37)35-27(30(36)34-4)18-22-10-14-24(38-5)15-11-22)29-26(33)8-7-9-28(29)40-20-23-12-16-25(39-6)17-13-23/h7-17,21,27H,18-20H2,1-6H3,(H,34,36)(H,35,37)/t27-,32?/m0/s1
InChIKeyDEGWOTHEZGQUBH-BSXJZHEVSA-N
MW583.19 g/mol
LogP6.43
Rot. Bonds13

About 2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide

2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide (PubChem CID 154362917) has the molecular formula C32H39ClN2O4S and a molecular weight of 583.19 g/mol. Its IUPAC name is 2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide.

Molecular Properties

Compound Name2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide
PubChem CID154362917
Molecular FormulaC32H39ClN2O4S
Molecular Weight583.19 g/mol
Exact Mass582.23
IUPAC Name2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(C)(CC(C)C)c1c(Cl)cccc1SCc1ccc(OC)cc1
InChIInChI=1S/C32H39ClN2O4S/c1-21(2)19-32(3,31(37)35-27(30(36)34-4)18-22-10-14-24(38-5)15-11-22)29-26(33)8-7-9-28(29)40-20-23-12-16-25(39-6)17-13-23/h7-17,21,27H,18-20H2,1-6H3,(H,34,36)(H,35,37)/t27-,32?/m0/s1
InChIKeyDEGWOTHEZGQUBH-BSXJZHEVSA-N
XLogP6.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.19
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide
CID 59873538
(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide
CID 59873545
tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate
CID 10962426
3-[(4-methoxyphenyl)methylsulfanyl]-N-[3-[(4-methoxyphenyl)methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 155388326
(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
CID 70050979
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
(E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid
CID 70364342
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
S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate
CID 10995356
[(1R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutyl]phosphonic acid
CID 10390023
4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 154989588
6-[3-(benzylamino)phenyl]-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylhexanamide
CID 173257972

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide?
The IUPAC name of 2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide (CID 154362917) is 2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide.
What is the SMILES notation for 2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide?
The canonical SMILES for 2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide is CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(C)(CC(C)C)c1c(Cl)cccc1SCc1ccc(OC)cc1.
What is the InChIKey of 2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide?
The InChIKey is DEGWOTHEZGQUBH-BSXJZHEVSA-N. The full InChI is InChI=1S/C32H39ClN2O4S/c1-21(2)19-32(3,31(37)35-27(30(36)34-4)18-22-10-14-24(38-5)15-11-22)29-26(33)8-7-9-28(29)40-20-23-12-16-25(39-6)17-13-23/h7-17,21,27H,18-20H2,1-6H3,(H,34,36)(H,35,37)/t27-,32?/m0/s1.
What are the key properties of 2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide?
2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide has a molecular weight of 583.19 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide is sourced from PubChem (CID 154362917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).