tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate

C35H49NO5S — CID 59953474

IUPACtert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CC(CCC2CCCCC2)C(=O)OC(C)(C)C)cc1-c1ccccc1C
InChIInChI=1S/C35H49NO5S/c1-24-12-10-11-15-28(24)30-23-26(17-19-29(30)32(37)36-31(20-21-42-6)34(39)40-5)22-27(33(38)41-35(2,3)4)18-16-25-13-8-7-9-14-25/h10-12,15,17,19,23,25,27,31H,7-9,13-14,16,18,20-22H2,1-6H3,(H,36,37)/t27?,31-/m0/s1
InChIKeyWVXAZKVKCXWECR-BDTAHNRFSA-N
MW595.85 g/mol
LogP7.55
Rot. Bonds13

About tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate

tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate (PubChem CID 59953474) has the molecular formula C35H49NO5S and a molecular weight of 595.85 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
PubChem CID59953474
Molecular FormulaC35H49NO5S
Molecular Weight595.85 g/mol
Exact Mass595.33
IUPAC Nametert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CC(CCC2CCCCC2)C(=O)OC(C)(C)C)cc1-c1ccccc1C
InChIInChI=1S/C35H49NO5S/c1-24-12-10-11-15-28(24)30-23-26(17-19-29(30)32(37)36-31(20-21-42-6)34(39)40-5)22-27(33(38)41-35(2,3)4)18-16-25-13-8-7-9-14-25/h10-12,15,17,19,23,25,27,31H,7-9,13-14,16,18,20-22H2,1-6H3,(H,36,37)/t27?,31-/m0/s1
InChIKeyWVXAZKVKCXWECR-BDTAHNRFSA-N
XLogP7.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.85
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91135185
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
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10815574
methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91035284
methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014277
lithium 2-[[4-[4-cyclohexyl-2-(hydroxymethyl)butyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001339
CID 172865368
CID 172865368
methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698941
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949336
methyl (2S)-2-[[4-[3-(butylamino)-2-cyclohexyl-3-oxopropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91057317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate?
The IUPAC name of tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate (CID 59953474) is tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate.
What is the SMILES notation for tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate?
The canonical SMILES for tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(CC(CCC2CCCCC2)C(=O)OC(C)(C)C)cc1-c1ccccc1C.
What is the InChIKey of tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate?
The InChIKey is WVXAZKVKCXWECR-BDTAHNRFSA-N. The full InChI is InChI=1S/C35H49NO5S/c1-24-12-10-11-15-28(24)30-23-26(17-19-29(30)32(37)36-31(20-21-42-6)34(39)40-5)22-27(33(38)41-35(2,3)4)18-16-25-13-8-7-9-14-25/h10-12,15,17,19,23,25,27,31H,7-9,13-14,16,18,20-22H2,1-6H3,(H,36,37)/t27?,31-/m0/s1.
What are the key properties of tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate?
tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate has a molecular weight of 595.85 g/mol, XLogP of 7.55, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate is sourced from PubChem (CID 59953474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).