2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid

C25H39N3O6S2 — CID 3796792

IUPAC2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid
SMILESCCCCCC(NC(=O)C1CCN(C(=O)C(CCSC)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O
InChIInChI=1S/C25H39N3O6S2/c1-4-5-6-7-22(25(31)32)26-23(29)19-12-15-28(16-13-19)24(30)21(14-17-35-3)27-36(33,34)20-10-8-18(2)9-11-20/h8-11,19,21-22,27H,4-7,12-17H2,1-3H3,(H,26,29)(H,31,32)
InChIKeyCNYXXXHERLUVFC-UHFFFAOYSA-N
MW541.74 g/mol
LogP2.78
Rot. Bonds14

About 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid

2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid (PubChem CID 3796792) has the molecular formula C25H39N3O6S2 and a molecular weight of 541.74 g/mol. Its IUPAC name is 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid
PubChem CID3796792
Molecular FormulaC25H39N3O6S2
Molecular Weight541.74 g/mol
Exact Mass541.23
IUPAC Name2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid
SMILESCCCCCC(NC(=O)C1CCN(C(=O)C(CCSC)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O
InChIInChI=1S/C25H39N3O6S2/c1-4-5-6-7-22(25(31)32)26-23(29)19-12-15-28(16-13-19)24(30)21(14-17-35-3)27-36(33,34)20-10-8-18(2)9-11-20/h8-11,19,21-22,27H,4-7,12-17H2,1-3H3,(H,26,29)(H,31,32)
InChIKeyCNYXXXHERLUVFC-UHFFFAOYSA-N
XLogP2.78
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 44665944
(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 40872538
(2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 131922805
4-methyl-N-[1-[3-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119490833
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 55588305
1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide
CID 3750650
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
N-[1-[4-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119559965
N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 51149469
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3399640

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid?
The IUPAC name of 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid (CID 3796792) is 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid?
The canonical SMILES for 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid is CCCCCC(NC(=O)C1CCN(C(=O)C(CCSC)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid?
The InChIKey is CNYXXXHERLUVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O6S2/c1-4-5-6-7-22(25(31)32)26-23(29)19-12-15-28(16-13-19)24(30)21(14-17-35-3)27-36(33,34)20-10-8-18(2)9-11-20/h8-11,19,21-22,27H,4-7,12-17H2,1-3H3,(H,26,29)(H,31,32).
What are the key properties of 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid?
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid has a molecular weight of 541.74 g/mol, XLogP of 2.78, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 3796792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).