ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate

C28H33ClF2N4O8S2 — CID 67155380

IUPACethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)CC1
InChIInChI=1S/C28H33ClF2N4O8S2/c1-2-42-27(39)17-11-14-34(15-12-17)26(38)18(16-32-25(37)20-9-10-22(29)44-20)33-45(40,41)21-7-5-6-19(24(21)43-28(30)31)35-13-4-3-8-23(35)36/h5-7,9-10,17-18,28,33H,2-4,8,11-16H2,1H3,(H,32,37)/t18-/m0/s1
InChIKeyBNVZZWGQZYFSNP-SFHVURJKSA-N
MW691.18 g/mol
LogP3.40
Rot. Bonds12

About ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate

ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate (PubChem CID 67155380) has the molecular formula C28H33ClF2N4O8S2 and a molecular weight of 691.18 g/mol. Its IUPAC name is ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate
PubChem CID67155380
Molecular FormulaC28H33ClF2N4O8S2
Molecular Weight691.18 g/mol
Exact Mass690.14
IUPAC Nameethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)CC1
InChIInChI=1S/C28H33ClF2N4O8S2/c1-2-42-27(39)17-11-14-34(15-12-17)26(38)18(16-32-25(37)20-9-10-22(29)44-20)33-45(40,41)21-7-5-6-19(24(21)43-28(30)31)35-13-4-3-8-23(35)36/h5-7,9-10,17-18,28,33H,2-4,8,11-16H2,1H3,(H,32,37)/t18-/m0/s1
InChIKeyBNVZZWGQZYFSNP-SFHVURJKSA-N
XLogP3.40
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.18
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate (CID 67155380) is ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)CC1.
What is the InChIKey of ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate?
The InChIKey is BNVZZWGQZYFSNP-SFHVURJKSA-N. The full InChI is InChI=1S/C28H33ClF2N4O8S2/c1-2-42-27(39)17-11-14-34(15-12-17)26(38)18(16-32-25(37)20-9-10-22(29)44-20)33-45(40,41)21-7-5-6-19(24(21)43-28(30)31)35-13-4-3-8-23(35)36/h5-7,9-10,17-18,28,33H,2-4,8,11-16H2,1H3,(H,32,37)/t18-/m0/s1.
What are the key properties of ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate has a molecular weight of 691.18 g/mol, XLogP of 3.40, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 67155380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).