(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride

C31H45ClN4O4S — CID 56659162

IUPAC(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(C(=O)C[C@H](N)C(=O)N3Cc4ccccc4C3)CC2)c(C(C)C)c1.Cl
InChIInChI=1S/C31H44N4O4S.ClH/c1-20(2)25-15-26(21(3)4)30(27(16-25)22(5)6)40(38,39)35-13-11-33(12-14-35)29(36)17-28(32)31(37)34-18-23-9-7-8-10-24(23)19-34;/h7-10,15-16,20-22,28H,11-14,17-19,32H2,1-6H3;1H/t28-;/m0./s1
InChIKeyXTWBUGNXKDUQFB-JCOPYZAKSA-N
MW605.25 g/mol
LogP4.57
Rot. Bonds8

About (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride (PubChem CID 56659162) has the molecular formula C31H45ClN4O4S and a molecular weight of 605.25 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride
PubChem CID56659162
Molecular FormulaC31H45ClN4O4S
Molecular Weight605.25 g/mol
Exact Mass604.29
IUPAC Name(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(C(=O)C[C@H](N)C(=O)N3Cc4ccccc4C3)CC2)c(C(C)C)c1.Cl
InChIInChI=1S/C31H44N4O4S.ClH/c1-20(2)25-15-26(21(3)4)30(27(16-25)22(5)6)40(38,39)35-13-11-33(12-14-35)29(36)17-28(32)31(37)34-18-23-9-7-8-10-24(23)19-34;/h7-10,15-16,20-22,28H,11-14,17-19,32H2,1-6H3;1H/t28-;/m0./s1
InChIKeyXTWBUGNXKDUQFB-JCOPYZAKSA-N
XLogP4.57
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.25
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

N-((R)-6-((isobutylamino)methyl)-1,2,3,4-tetrahydronaphthalen-1-yl)-2-((R)-3-oxo-1-tosylpiperazin-2-yl)acetamide
CID 11341479
N-((R)-6-((cyclopentylamino)methyl)-1,2,3,4-tetrahydronaphthalen-1-yl)-2-((R)-3-oxo-1-tosylpiperazin-2-yl)acetamide
CID 54581667
(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 118899158
1-Benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2998247
N-[2-(dimethylamino)-2-phenylethyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 3319692
1-[(4-Methylphenyl)methyl]-4-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 24982278
N-benzyl-1-[3-[3-(diaminomethyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxamide
CID 44367372
2-[4-(4-Tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 162644028
1-(4-methylphenyl)sulfonyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 16295142
4-[4-(2,4-Dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 25161601
(S)-N-(1-benzylpiperidin-4-yl)-1-(4-isopropylphenylsulfonyl)pyrrolidine-2-carboxamide
CID 44440043
(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]butanediamide
CID 178855934

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride (CID 56659162) is (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(C(=O)C[C@H](N)C(=O)N3Cc4ccccc4C3)CC2)c(C(C)C)c1.Cl.
What is the InChIKey of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride?
The InChIKey is XTWBUGNXKDUQFB-JCOPYZAKSA-N. The full InChI is InChI=1S/C31H44N4O4S.ClH/c1-20(2)25-15-26(21(3)4)30(27(16-25)22(5)6)40(38,39)35-13-11-33(12-14-35)29(36)17-28(32)31(37)34-18-23-9-7-8-10-24(23)19-34;/h7-10,15-16,20-22,28H,11-14,17-19,32H2,1-6H3;1H/t28-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride?
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride has a molecular weight of 605.25 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione;hydrochloride is sourced from PubChem (CID 56659162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).