ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate

C29H36ClFN4O8S2 — CID 70662312

IUPACethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCCN1C(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cc(F)cc(N2CCCCC2=O)c1OC
InChIInChI=1S/C29H36ClFN4O8S2/c1-3-43-26(37)16-19-8-4-6-12-34(19)29(39)20(17-32-28(38)22-10-11-24(30)44-22)33-45(40,41)23-15-18(31)14-21(27(23)42-2)35-13-7-5-9-25(35)36/h10-11,14-15,19-20,33H,3-9,12-13,16-17H2,1-2H3,(H,32,38)/t19-,20+/m1/s1
InChIKeyHRLSYPRQNGGZBV-UXHICEINSA-N
MW687.21 g/mol
LogP3.48
Rot. Bonds12

About ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate

ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate (PubChem CID 70662312) has the molecular formula C29H36ClFN4O8S2 and a molecular weight of 687.21 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate
PubChem CID70662312
Molecular FormulaC29H36ClFN4O8S2
Molecular Weight687.21 g/mol
Exact Mass686.16
IUPAC Nameethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCCN1C(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cc(F)cc(N2CCCCC2=O)c1OC
InChIInChI=1S/C29H36ClFN4O8S2/c1-3-43-26(37)16-19-8-4-6-12-34(19)29(39)20(17-32-28(38)22-10-11-24(30)44-22)33-45(40,41)23-15-18(31)14-21(27(23)42-2)35-13-7-5-9-25(35)36/h10-11,14-15,19-20,33H,3-9,12-13,16-17H2,1-2H3,(H,32,38)/t19-,20+/m1/s1
InChIKeyHRLSYPRQNGGZBV-UXHICEINSA-N
XLogP3.48
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.21
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylate
CID 70662478
ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate
CID 70662486
N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 66911187
2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid
CID 70662301
5-chloro-N-[2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide;hydrochloride
CID 77233478
N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 70662384
(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid
CID 67155325
methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoate
CID 67155528
N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 70662508
tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate
CID 77233525
(2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 70662244
methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate
CID 11466026

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate (CID 70662312) is ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate is CCOC(=O)C[C@H]1CCCCN1C(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cc(F)cc(N2CCCCC2=O)c1OC.
What is the InChIKey of ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate?
The InChIKey is HRLSYPRQNGGZBV-UXHICEINSA-N. The full InChI is InChI=1S/C29H36ClFN4O8S2/c1-3-43-26(37)16-19-8-4-6-12-34(19)29(39)20(17-32-28(38)22-10-11-24(30)44-22)33-45(40,41)23-15-18(31)14-21(27(23)42-2)35-13-7-5-9-25(35)36/h10-11,14-15,19-20,33H,3-9,12-13,16-17H2,1-2H3,(H,32,38)/t19-,20+/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate?
ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate has a molecular weight of 687.21 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-2-yl]acetate is sourced from PubChem (CID 70662312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).