methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C32H46N2O3S — CID 91135185

IUPACmethyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@H](CCC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C32H46N2O3S/c1-5-26(17-15-24-12-7-6-8-13-24)33-22-25-16-18-28(29(21-25)27-14-10-9-11-23(27)2)31(35)34-30(19-20-38-4)32(36)37-3/h9-11,14,16,18,21,24,26,30,33H,5-8,12-13,15,17,19-20,22H2,1-4H3,(H,34,35)/t26-,30+/m1/s1
InChIKeyAEIMBOPPWJANSR-VIZCGCQYSA-N
MW538.80 g/mol
LogP6.92
Rot. Bonds14

About methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 91135185) has the molecular formula C32H46N2O3S and a molecular weight of 538.80 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID91135185
Molecular FormulaC32H46N2O3S
Molecular Weight538.80 g/mol
Exact Mass538.32
IUPAC Namemethyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@H](CCC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C32H46N2O3S/c1-5-26(17-15-24-12-7-6-8-13-24)33-22-25-16-18-28(29(21-25)27-14-10-9-11-23(27)2)31(35)34-30(19-20-38-4)32(36)37-3/h9-11,14,16,18,21,24,26,30,33H,5-8,12-13,15,17,19-20,22H2,1-4H3,(H,34,35)/t26-,30+/m1/s1
InChIKeyAEIMBOPPWJANSR-VIZCGCQYSA-N
XLogP6.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10815574
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
methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate
CID 20699704
methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91035284
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014277
methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70228566
(2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698907
methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949559
methyl 2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014033

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 91135185) is methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CC[C@H](CCC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1.
What is the InChIKey of methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is AEIMBOPPWJANSR-VIZCGCQYSA-N. The full InChI is InChI=1S/C32H46N2O3S/c1-5-26(17-15-24-12-7-6-8-13-24)33-22-25-16-18-28(29(21-25)27-14-10-9-11-23(27)2)31(35)34-30(19-20-38-4)32(36)37-3/h9-11,14,16,18,21,24,26,30,33H,5-8,12-13,15,17,19-20,22H2,1-4H3,(H,34,35)/t26-,30+/m1/s1.
What are the key properties of methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 538.80 g/mol, XLogP of 6.92, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91135185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).