[(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium

C26H33ClF2N5O6S2+ — CID 78225348

IUPAC[(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium
SMILESC[NH+](C)[C@H]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C1
InChIInChI=1S/C26H32ClF2N5O6S2/c1-32(2)16-11-13-33(15-16)25(37)17(14-30-24(36)19-9-10-21(27)41-19)31-42(38,39)20-7-5-6-18(23(20)40-26(28)29)34-12-4-3-8-22(34)35/h5-7,9-10,16-17,26,31H,3-4,8,11-15H2,1-2H3,(H,30,36)/p+1/t16-,17-/m0/s1
InChIKeyGMYAFDWQODYJNI-IRXDYDNUSA-O
MW649.16 g/mol
LogP1.34
Rot. Bonds11

About [(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium

[(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium (PubChem CID 78225348) has the molecular formula C26H33ClF2N5O6S2+ and a molecular weight of 649.16 g/mol. Its IUPAC name is [(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium.

Molecular Properties

Compound Name[(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium
PubChem CID78225348
Molecular FormulaC26H33ClF2N5O6S2+
Molecular Weight649.16 g/mol
Exact Mass648.15
IUPAC Name[(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium
SMILESC[NH+](C)[C@H]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C1
InChIInChI=1S/C26H32ClF2N5O6S2/c1-32(2)16-11-13-33(15-16)25(37)17(14-30-24(36)19-9-10-21(27)41-19)31-42(38,39)20-7-5-6-18(23(20)40-26(28)29)34-12-4-3-8-22(34)35/h5-7,9-10,16-17,26,31H,3-4,8,11-15H2,1-2H3,(H,30,36)/p+1/t16-,17-/m0/s1
InChIKeyGMYAFDWQODYJNI-IRXDYDNUSA-O
XLogP1.34
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.16
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-Chloro-Thiophene-2-Carboxylic Acid [(S)-2-[2-Difluoromethoxy-3-(2-Oxo-Piperidin-1-Yl)-Benzenesulfonylamino]-3-((S)-3-Dimethylamino-Pyrrolidin-1-Yl)-3-Oxo-Propyl]-Amide
CID 72206621
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4020149
N-[2-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 4876435
(2S)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 16196347
(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 16298678
5-Chloro-thiophene-2-carboxylic acid {(S)-3-azepan-1-yl-2-[5-fluoro-2-methoxy-3-(3-oxo-morpholin-4-yl)-benzenesulfonylamino]-3-oxo-propyl}-amide
CID 44200976
5-chloro-N-[(2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 44201211
5-chloro-N-[(2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 44201212
1-{(S)-3-[(5-Chloro-thiophene-2-carbonyl)-amino]-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-propionyl}-piperidine-4-carboxylic acid
CID 67155307
1-[3-[(5-Chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid
CID 67155310
1-{(S)-3-[(5-Chloro-thiophene-2-carbonyl)-amino]-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-propionyl}-piperidine-4-carboxylic acid ethyl ester
CID 67155380
Ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 67155381

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium?
The IUPAC name of [(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium (CID 78225348) is [(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium.
What is the SMILES notation for [(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium?
The canonical SMILES for [(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium is C[NH+](C)[C@H]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C1.
What is the InChIKey of [(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium?
The InChIKey is GMYAFDWQODYJNI-IRXDYDNUSA-O. The full InChI is InChI=1S/C26H32ClF2N5O6S2/c1-32(2)16-11-13-33(15-16)25(37)17(14-30-24(36)19-9-10-21(27)41-19)31-42(38,39)20-7-5-6-18(23(20)40-26(28)29)34-12-4-3-8-22(34)35/h5-7,9-10,16-17,26,31H,3-4,8,11-15H2,1-2H3,(H,30,36)/p+1/t16-,17-/m0/s1.
What are the key properties of [(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium?
[(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium has a molecular weight of 649.16 g/mol, XLogP of 1.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium is sourced from PubChem (CID 78225348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).