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

C37H48N2O3S — CID 10769893

IUPACethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(CCC2CCCCC2)Cc2ccccc2)cc1-c1ccccc1C
InChIInChI=1S/C37H48N2O3S/c1-4-42-37(41)35(22-24-43-3)38-36(40)33-20-19-31(25-34(33)32-18-12-11-13-28(32)2)27-39(26-30-16-9-6-10-17-30)23-21-29-14-7-5-8-15-29/h6,9-13,16-20,25,29,35H,4-5,7-8,14-15,21-24,26-27H2,1-3H3,(H,38,40)/t35-/m0/s1
InChIKeyMWFAELLWBLFMRO-DHUJRADRSA-N
MW600.87 g/mol
LogP8.05
Rot. Bonds15

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

ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 10769893) has the molecular formula C37H48N2O3S and a molecular weight of 600.87 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID10769893
Molecular FormulaC37H48N2O3S
Molecular Weight600.87 g/mol
Exact Mass600.34
IUPAC Nameethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(CCC2CCCCC2)Cc2ccccc2)cc1-c1ccccc1C
InChIInChI=1S/C37H48N2O3S/c1-4-42-37(41)35(22-24-43-3)38-36(40)33-20-19-31(25-34(33)32-18-12-11-13-28(32)2)27-39(26-30-16-9-6-10-17-30)23-21-29-14-7-5-8-15-29/h6,9-13,16-20,25,29,35H,4-5,7-8,14-15,21-24,26-27H2,1-3H3,(H,38,40)/t35-/m0/s1
InChIKeyMWFAELLWBLFMRO-DHUJRADRSA-N
XLogP8.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.87
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699733
methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91035284
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10815574
2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699183
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
CID 172865368
CID 172865368
methyl 2-[[4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 18361074
methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698941
methyl (2S)-2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70210767
(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073
(2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91457455

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 10769893) is ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(CCC2CCCCC2)Cc2ccccc2)cc1-c1ccccc1C.
What is the InChIKey of ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is MWFAELLWBLFMRO-DHUJRADRSA-N. The full InChI is InChI=1S/C37H48N2O3S/c1-4-42-37(41)35(22-24-43-3)38-36(40)33-20-19-31(25-34(33)32-18-12-11-13-28(32)2)27-39(26-30-16-9-6-10-17-30)23-21-29-14-7-5-8-15-29/h6,9-13,16-20,25,29,35H,4-5,7-8,14-15,21-24,26-27H2,1-3H3,(H,38,40)/t35-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 600.87 g/mol, XLogP of 8.05, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 10769893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).