methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium

C24H28N3O2S+ — CID 8815031

IUPACmethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)CC(=O)N[C@@H](C)c1cccc2ccccc12
InChIInChI=1S/C24H27N3O2S/c1-17(19-12-8-10-18-9-4-5-11-20(18)19)25-23(28)15-27(2)16-24(29)26-21-13-6-7-14-22(21)30-3/h4-14,17H,15-16H2,1-3H3,(H,25,28)(H,26,29)/p+1/t17-/m0/s1
InChIKeyDVRLLLQPVNTHTG-KRWDZBQOSA-O
MW422.57 g/mol
LogP2.89
Rot. Bonds8

About methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium

methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium (PubChem CID 8815031) has the molecular formula C24H28N3O2S+ and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Namemethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium
PubChem CID8815031
Molecular FormulaC24H28N3O2S+
Molecular Weight422.57 g/mol
Exact Mass422.19
IUPAC Namemethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)CC(=O)N[C@@H](C)c1cccc2ccccc12
InChIInChI=1S/C24H27N3O2S/c1-17(19-12-8-10-18-9-4-5-11-20(18)19)25-23(28)15-27(2)16-24(29)26-21-13-6-7-14-22(21)30-3/h4-14,17H,15-16H2,1-3H3,(H,25,28)(H,26,29)/p+1/t17-/m0/s1
InChIKeyDVRLLLQPVNTHTG-KRWDZBQOSA-O
XLogP2.89
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105317
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium
CID 8911226
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558945
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9105564
[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814420
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841226
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105955
ethyl-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8792952
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9166307

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium?
The IUPAC name of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium (CID 8815031) is methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium is CSc1ccccc1NC(=O)C[NH+](C)CC(=O)N[C@@H](C)c1cccc2ccccc12.
What is the InChIKey of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium?
The InChIKey is DVRLLLQPVNTHTG-KRWDZBQOSA-O. The full InChI is InChI=1S/C24H27N3O2S/c1-17(19-12-8-10-18-9-4-5-11-20(18)19)25-23(28)15-27(2)16-24(29)26-21-13-6-7-14-22(21)30-3/h4-14,17H,15-16H2,1-3H3,(H,25,28)(H,26,29)/p+1/t17-/m0/s1.
What are the key properties of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium?
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium has a molecular weight of 422.57 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8815031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).