ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C30H42N2O3S — CID 10815574

IUPACethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCCC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C30H42N2O3S/c1-4-35-30(34)28(17-19-36-3)32-29(33)26-15-14-24(20-27(26)25-13-9-8-10-22(25)2)21-31-18-16-23-11-6-5-7-12-23/h8-10,13-15,20,23,28,31H,4-7,11-12,16-19,21H2,1-3H3,(H,32,33)/t28-/m0/s1
InChIKeyMTVMCGRFQUGERJ-NDEPHWFRSA-N
MW510.74 g/mol
LogP6.14
Rot. Bonds13

About ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 10815574) has the molecular formula C30H42N2O3S and a molecular weight of 510.74 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID10815574
Molecular FormulaC30H42N2O3S
Molecular Weight510.74 g/mol
Exact Mass510.29
IUPAC Nameethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCCC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C30H42N2O3S/c1-4-35-30(34)28(17-19-36-3)32-29(33)26-15-14-24(20-27(26)25-13-9-8-10-22(25)2)21-31-18-16-23-11-6-5-7-12-23/h8-10,13-15,20,23,28,31H,4-7,11-12,16-19,21H2,1-3H3,(H,32,33)/t28-/m0/s1
InChIKeyMTVMCGRFQUGERJ-NDEPHWFRSA-N
XLogP6.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate 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)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931203
ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10769893
methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91135185
tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
CID 59953474
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699733
lithium 2-[[4-[4-cyclohexyl-2-(hydroxymethyl)butyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001339
2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699097
methyl (2S)-2-[[4-[3-(butylamino)-2-cyclohexyl-3-oxopropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91057317
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 11431591
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949015

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 10815574) is ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCCC2CCCCC2)cc1-c1ccccc1C.
What is the InChIKey of ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is MTVMCGRFQUGERJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H42N2O3S/c1-4-35-30(34)28(17-19-36-3)32-29(33)26-15-14-24(20-27(26)25-13-9-8-10-22(25)2)21-31-18-16-23-11-6-5-7-12-23/h8-10,13-15,20,23,28,31H,4-7,11-12,16-19,21H2,1-3H3,(H,32,33)/t28-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 510.74 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 10815574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).