methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride

C22H34ClN3O6S2 — CID 44665944

IUPACmethyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride
SMILESCOC(=O)[C@H](CCSC)NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1.Cl
InChIInChI=1S/C22H33N3O6S2.ClH/c1-15-5-7-18(8-6-15)33(29,30)24-16(2)21(27)25-12-9-17(10-13-25)20(26)23-19(11-14-32-4)22(28)31-3;/h5-8,16-17,19,24H,9-14H2,1-4H3,(H,23,26);1H/t16-,19-;/m0./s1
InChIKeyDBZXYZRVNWPRAO-QSVLQNJRSA-N
MW536.12 g/mol
LogP1.73
Rot. Bonds10

About methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride

methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride (PubChem CID 44665944) has the molecular formula C22H34ClN3O6S2 and a molecular weight of 536.12 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride
PubChem CID44665944
Molecular FormulaC22H34ClN3O6S2
Molecular Weight536.12 g/mol
Exact Mass535.16
IUPAC Namemethyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride
SMILESCOC(=O)[C@H](CCSC)NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1.Cl
InChIInChI=1S/C22H33N3O6S2.ClH/c1-15-5-7-18(8-6-15)33(29,30)24-16(2)21(27)25-12-9-17(10-13-25)20(26)23-19(11-14-32-4)22(28)31-3;/h5-8,16-17,19,24H,9-14H2,1-4H3,(H,23,26);1H/t16-,19-;/m0./s1
InChIKeyDBZXYZRVNWPRAO-QSVLQNJRSA-N
XLogP1.73
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.12
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methyl-2-[[1-[2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]pentanoate
CID 3528929
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid
CID 3796792
(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 11963708
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
ethyl 1-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 124640325
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 55588305
(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 40872638
methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 59154183
(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 40872538
(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 92507036
(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 664628
(2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 131922805

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride (CID 44665944) is methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride is COC(=O)[C@H](CCSC)NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1.Cl.
What is the InChIKey of methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride?
The InChIKey is DBZXYZRVNWPRAO-QSVLQNJRSA-N. The full InChI is InChI=1S/C22H33N3O6S2.ClH/c1-15-5-7-18(8-6-15)33(29,30)24-16(2)21(27)25-12-9-17(10-13-25)20(26)23-19(11-14-32-4)22(28)31-3;/h5-8,16-17,19,24H,9-14H2,1-4H3,(H,23,26);1H/t16-,19-;/m0./s1.
What are the key properties of methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride?
methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride has a molecular weight of 536.12 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride is sourced from PubChem (CID 44665944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).