(E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate

C56H85N7O14Si — CID 158822078

IUPAC(E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate
SMILESC/C=C(/NC(=O)c1cccc(CC)n1)C(=O)O.C/C=C(\NC(=O)c1cccc(CNC(=O)OC(C)(C)C)n1)C(=O)N[C@@H](C)C(=O)O[C@H](/C=C/CCC)CC(C)=O.CCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@H](C)N
InChIInChI=1S/C28H40N4O7.C16H31NO4Si.C12H14N2O3/c1-8-10-11-14-21(16-18(3)33)38-26(36)19(4)30-24(34)22(9-2)32-25(35)23-15-12-13-20(31-23)17-29-27(37)39-28(5,6)7;1-6-7-8-9-14(21-16(19)13(2)17)12-15(18)20-10-11-22(3,4)5;1-3-8-6-5-7-10(13-8)11(15)14-9(4-2)12(16)17/h9,11-15,19,21H,8,10,16-17H2,1-7H3,(H,29,37)(H,30,34)(H,32,35);8-9,13-14H,6-7,10-12,17H2,1-5H3;4-7H,3H2,1-2H3,(H,14,15)(H,16,17)/b14-11+,22-9-;9-8+;9-4+/t19-,21+;13-,14+;/m00./s1
InChIKeyIVZPFBJFYOSNHG-GGRUIFBWSA-N
MW1108.42 g/mol
LogP7.73
Rot. Bonds27

About (E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate

(E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate (PubChem CID 158822078) has the molecular formula C56H85N7O14Si and a molecular weight of 1108.42 g/mol. Its IUPAC name is (E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate.

Molecular Properties

Compound Name(E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate
PubChem CID158822078
Molecular FormulaC56H85N7O14Si
Molecular Weight1108.42 g/mol
Exact Mass1107.59
IUPAC Name(E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate
SMILESC/C=C(/NC(=O)c1cccc(CC)n1)C(=O)O.C/C=C(\NC(=O)c1cccc(CNC(=O)OC(C)(C)C)n1)C(=O)N[C@@H](C)C(=O)O[C@H](/C=C/CCC)CC(C)=O.CCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@H](C)N
InChIInChI=1S/C28H40N4O7.C16H31NO4Si.C12H14N2O3/c1-8-10-11-14-21(16-18(3)33)38-26(36)19(4)30-24(34)22(9-2)32-25(35)23-15-12-13-20(31-23)17-29-27(37)39-28(5,6)7;1-6-7-8-9-14(21-16(19)13(2)17)12-15(18)20-10-11-22(3,4)5;1-3-8-6-5-7-10(13-8)11(15)14-9(4-2)12(16)17/h9,11-15,19,21H,8,10,16-17H2,1-7H3,(H,29,37)(H,30,34)(H,32,35);8-9,13-14H,6-7,10-12,17H2,1-5H3;4-7H,3H2,1-2H3,(H,14,15)(H,16,17)/b14-11+,22-9-;9-8+;9-4+/t19-,21+;13-,14+;/m00./s1
InChIKeyIVZPFBJFYOSNHG-GGRUIFBWSA-N
XLogP7.73
TPSA310.70 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001108.42
LogP ≤ 57.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate with MolForge

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Related Compounds

[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoate
CID 158248675
(E)-2-[(6-ethyl-4-methylsulfanylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-3-methyl-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxyoct-4-enoate
CID 158441566
2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123166637
2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123173495
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 161429126
(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid
CID 158112336
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-6,7-dimethyl-2,5,8,12-tetraoxo-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-[methyl-[(Z)-2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]propanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 158356601
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
2-trimethylsilylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174938444
methyl 2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]acetate
CID 90151076

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate?
The IUPAC name of (E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate (CID 158822078) is (E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate.
What is the SMILES notation for (E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate?
The canonical SMILES for (E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate is C/C=C(/NC(=O)c1cccc(CC)n1)C(=O)O.C/C=C(\NC(=O)c1cccc(CNC(=O)OC(C)(C)C)n1)C(=O)N[C@@H](C)C(=O)O[C@H](/C=C/CCC)CC(C)=O.CCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@H](C)N.
What is the InChIKey of (E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate?
The InChIKey is IVZPFBJFYOSNHG-GGRUIFBWSA-N. The full InChI is InChI=1S/C28H40N4O7.C16H31NO4Si.C12H14N2O3/c1-8-10-11-14-21(16-18(3)33)38-26(36)19(4)30-24(34)22(9-2)32-25(35)23-15-12-13-20(31-23)17-29-27(37)39-28(5,6)7;1-6-7-8-9-14(21-16(19)13(2)17)12-15(18)20-10-11-22(3,4)5;1-3-8-6-5-7-10(13-8)11(15)14-9(4-2)12(16)17/h9,11-15,19,21H,8,10,16-17H2,1-7H3,(H,29,37)(H,30,34)(H,32,35);8-9,13-14H,6-7,10-12,17H2,1-5H3;4-7H,3H2,1-2H3,(H,14,15)(H,16,17)/b14-11+,22-9-;9-8+;9-4+/t19-,21+;13-,14+;/m00./s1.
What are the key properties of (E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate?
(E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate has a molecular weight of 1108.42 g/mol, XLogP of 7.73, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate is sourced from PubChem (CID 158822078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).