ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate

C31H36N4O6S — CID 21025252

IUPACethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)C1(N(C)S(=O)(=O)Cc2ccccc2)CCCC1
InChIInChI=1S/C31H36N4O6S/c1-3-41-29(37)27(21-23-11-13-26(14-12-23)33-28(36)25-15-19-32-20-16-25)34-30(38)31(17-7-8-18-31)35(2)42(39,40)22-24-9-5-4-6-10-24/h4-6,9-16,19-20,27H,3,7-8,17-18,21-22H2,1-2H3,(H,33,36)(H,34,38)/t27-/m0/s1
InChIKeyIGYRDGNUNNCLIK-MHZLTWQESA-N
MW592.72 g/mol
LogP3.70
Rot. Bonds12

About ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate

ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate (PubChem CID 21025252) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate
PubChem CID21025252
Molecular FormulaC31H36N4O6S
Molecular Weight592.72 g/mol
Exact Mass592.24
IUPAC Nameethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)C1(N(C)S(=O)(=O)Cc2ccccc2)CCCC1
InChIInChI=1S/C31H36N4O6S/c1-3-41-29(37)27(21-23-11-13-26(14-12-23)33-28(36)25-15-19-32-20-16-25)34-30(38)31(17-7-8-18-31)35(2)42(39,40)22-24-9-5-4-6-10-24/h4-6,9-16,19-20,27H,3,7-8,17-18,21-22H2,1-2H3,(H,33,36)(H,34,38)/t27-/m0/s1
InChIKeyIGYRDGNUNNCLIK-MHZLTWQESA-N
XLogP3.70
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate with MolForge

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Related Compounds

(2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21025253
methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate
CID 21025249
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2582585
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate
CID 23239797
methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate
CID 102573921
[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 51478485
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl (2S)-2-benzamido-3-(4-ethenylphenyl)propanoate
CID 135022569

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate (CID 21025252) is ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)C1(N(C)S(=O)(=O)Cc2ccccc2)CCCC1.
What is the InChIKey of ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate?
The InChIKey is IGYRDGNUNNCLIK-MHZLTWQESA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-3-41-29(37)27(21-23-11-13-26(14-12-23)33-28(36)25-15-19-32-20-16-25)34-30(38)31(17-7-8-18-31)35(2)42(39,40)22-24-9-5-4-6-10-24/h4-6,9-16,19-20,27H,3,7-8,17-18,21-22H2,1-2H3,(H,33,36)(H,34,38)/t27-/m0/s1.
What are the key properties of ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate?
ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate has a molecular weight of 592.72 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate is sourced from PubChem (CID 21025252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).