2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H45N3O3S — CID 18361075

IUPAC2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCN(CCN1CCCCC1)Cc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C31H45N3O3S/c1-4-5-16-34(20-19-33-17-9-6-10-18-33)23-25-13-14-27(28(22-25)26-12-8-7-11-24(26)2)30(35)32-29(31(36)37)15-21-38-3/h7-8,11-14,22,29H,4-6,9-10,15-21,23H2,1-3H3,(H,32,35)(H,36,37)
InChIKeyYUJASLUDXKKDAW-UHFFFAOYSA-N
MW539.79 g/mol
LogP5.69
Rot. Bonds15

About 2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18361075) has the molecular formula C31H45N3O3S and a molecular weight of 539.79 g/mol. Its IUPAC name is 2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18361075
Molecular FormulaC31H45N3O3S
Molecular Weight539.79 g/mol
Exact Mass539.32
IUPAC Name2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCN(CCN1CCCCC1)Cc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C31H45N3O3S/c1-4-5-16-34(20-19-33-17-9-6-10-18-33)23-25-13-14-27(28(22-25)26-12-8-7-11-24(26)2)30(35)32-29(31(36)37)15-21-38-3/h7-8,11-14,22,29H,4-6,9-10,15-21,23H2,1-3H3,(H,32,35)(H,36,37)
InChIKeyYUJASLUDXKKDAW-UHFFFAOYSA-N
XLogP5.69
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.79
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90887372
2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70212469
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
(2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70212757
lithium;(2S)-2-[[4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173014471
2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648745
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699427
ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10769893
(2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953489
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 18361075) is 2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCCN(CCN1CCCCC1)Cc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of 2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YUJASLUDXKKDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3S/c1-4-5-16-34(20-19-33-17-9-6-10-18-33)23-25-13-14-27(28(22-25)26-12-8-7-11-24(26)2)30(35)32-29(31(36)37)15-21-38-3/h7-8,11-14,22,29H,4-6,9-10,15-21,23H2,1-3H3,(H,32,35)(H,36,37).
What are the key properties of 2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 539.79 g/mol, XLogP of 5.69, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18361075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).