(2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C30H41N3O3S — CID 59953489

IUPAC(2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN2CCN(C3CCCCC3)CC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C30H41N3O3S/c1-22-8-6-7-11-25(22)27-20-23(12-13-26(27)29(34)31-28(30(35)36)14-19-37-2)21-32-15-17-33(18-16-32)24-9-4-3-5-10-24/h6-8,11-13,20,24,28H,3-5,9-10,14-19,21H2,1-2H3,(H,31,34)(H,35,36)/t28-/m0/s1
InChIKeyXZEXHDNHUUKRLY-NDEPHWFRSA-N
MW523.74 g/mol
LogP5.05
Rot. Bonds10

About (2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59953489) has the molecular formula C30H41N3O3S and a molecular weight of 523.74 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59953489
Molecular FormulaC30H41N3O3S
Molecular Weight523.74 g/mol
Exact Mass523.29
IUPAC Name(2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN2CCN(C3CCCCC3)CC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C30H41N3O3S/c1-22-8-6-7-11-25(22)27-20-23(12-13-26(27)29(34)31-28(30(35)36)14-19-37-2)21-32-15-17-33(18-16-32)24-9-4-3-5-10-24/h6-8,11-13,20,24,28H,3-5,9-10,14-19,21H2,1-2H3,(H,31,34)(H,35,36)/t28-/m0/s1
InChIKeyXZEXHDNHUUKRLY-NDEPHWFRSA-N
XLogP5.05
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[(2R,5S)-2-(cyclohexylmethyl)-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949331
2-[[4-[[2-(cyclohexylmethoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001393
(2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70212757
2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001436
2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699427
(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953361
(2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57024301
(2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949094
(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949609
(2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70226451
2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623285
2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59953489) is (2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN2CCN(C3CCCCC3)CC2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XZEXHDNHUUKRLY-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H41N3O3S/c1-22-8-6-7-11-25(22)27-20-23(12-13-26(27)29(34)31-28(30(35)36)14-19-37-2)21-32-15-17-33(18-16-32)24-9-4-3-5-10-24/h6-8,11-13,20,24,28H,3-5,9-10,14-19,21H2,1-2H3,(H,31,34)(H,35,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 523.74 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59953489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).