2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H45N3O3S — CID 70212469

IUPAC2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCC(NCCN1CCCCC1)c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C31H45N3O3S/c1-4-5-13-28(32-17-20-34-18-9-6-10-19-34)24-14-15-26(27(22-24)25-12-8-7-11-23(25)2)30(35)33-29(31(36)37)16-21-38-3/h7-8,11-12,14-15,22,28-29,32H,4-6,9-10,13,16-21H2,1-3H3,(H,33,35)(H,36,37)
InChIKeyKNMBYTWAAKWHRS-UHFFFAOYSA-N
MW539.79 g/mol
LogP5.90
Rot. Bonds15

About 2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70212469) has the molecular formula C31H45N3O3S and a molecular weight of 539.79 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID70212469
Molecular FormulaC31H45N3O3S
Molecular Weight539.79 g/mol
Exact Mass539.32
IUPAC Name2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCC(NCCN1CCCCC1)c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C31H45N3O3S/c1-4-5-13-28(32-17-20-34-18-9-6-10-19-34)24-14-15-26(27(22-24)25-12-8-7-11-23(25)2)30(35)33-29(31(36)37)16-21-38-3/h7-8,11-12,14-15,22,28-29,32H,4-6,9-10,13,16-21H2,1-3H3,(H,33,35)(H,36,37)
InChIKeyKNMBYTWAAKWHRS-UHFFFAOYSA-N
XLogP5.90
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.79
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 18361075
(2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70212757
2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633648
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173014520
CID 70229467
CID 70229467
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949166
(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
(2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953489
2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623441

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70212469) is 2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCCC(NCCN1CCCCC1)c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of 2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KNMBYTWAAKWHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3S/c1-4-5-13-28(32-17-20-34-18-9-6-10-19-34)24-14-15-26(27(22-24)25-12-8-7-11-23(25)2)30(35)33-29(31(36)37)16-21-38-3/h7-8,11-12,14-15,22,28-29,32H,4-6,9-10,13,16-21H2,1-3H3,(H,33,35)(H,36,37).
What are the key properties of 2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 539.79 g/mol, XLogP of 5.90, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylphenyl)-4-[1-(2-piperidin-1-ylethylamino)pentyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70212469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).