(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

C62H97N7O14S2Si — CID 158441566

IUPAC(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
SMILESC/C=C(/NC(=O)c1cc(SC)cc(CC)n1)C(=O)O.C/C=C(\NC(=O)c1cc(SC)cc(CNC(=O)OC(C)(C)C)n1)C(=O)N[C@H](C(=O)O[C@H](/C=C/CCC)CC(C)=O)C(C)C.CCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C31H46N4O7S.C18H35NO4Si.C13H16N2O3S/c1-10-12-13-14-22(15-20(5)36)41-29(39)26(19(3)4)35-27(37)24(11-2)34-28(38)25-17-23(43-9)16-21(33-25)18-32-30(40)42-31(6,7)8;1-7-8-9-10-15(23-18(21)17(19)14(2)3)13-16(20)22-11-12-24(4,5)6;1-4-8-6-9(19-3)7-11(14-8)12(16)15-10(5-2)13(17)18/h11,13-14,16-17,19,22,26H,10,12,15,18H2,1-9H3,(H,32,40)(H,34,38)(H,35,37);9-10,14-15,17H,7-8,11-13,19H2,1-6H3;5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/b14-13+,24-11-;10-9+;10-5+/t22-,26+;15-,17+;/m11./s1
InChIKeyHCWMQUMPGWERNL-OACGSZOISA-N
MW1256.71 g/mol
LogP10.44
Rot. Bonds31

About (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

(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 (PubChem CID 158441566) has the molecular formula C62H97N7O14S2Si and a molecular weight of 1256.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158441566
Molecular FormulaC62H97N7O14S2Si
Molecular Weight1256.71 g/mol
Exact Mass1255.63
IUPAC Name(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
SMILESC/C=C(/NC(=O)c1cc(SC)cc(CC)n1)C(=O)O.C/C=C(\NC(=O)c1cc(SC)cc(CNC(=O)OC(C)(C)C)n1)C(=O)N[C@H](C(=O)O[C@H](/C=C/CCC)CC(C)=O)C(C)C.CCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C31H46N4O7S.C18H35NO4Si.C13H16N2O3S/c1-10-12-13-14-22(15-20(5)36)41-29(39)26(19(3)4)35-27(37)24(11-2)34-28(38)25-17-23(43-9)16-21(33-25)18-32-30(40)42-31(6,7)8;1-7-8-9-10-15(23-18(21)17(19)14(2)3)13-16(20)22-11-12-24(4,5)6;1-4-8-6-9(19-3)7-11(14-8)12(16)15-10(5-2)13(17)18/h11,13-14,16-17,19,22,26H,10,12,15,18H2,1-9H3,(H,32,40)(H,34,38)(H,35,37);9-10,14-15,17H,7-8,11-13,19H2,1-6H3;5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/b14-13+,24-11-;10-9+;10-5+/t22-,26+;15-,17+;/m11./s1
InChIKeyHCWMQUMPGWERNL-OACGSZOISA-N
XLogP10.44
TPSA310.70 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001256.71
LogP ≤ 510.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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-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 with MolForge

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Related Compounds

(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
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
[(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
2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123517406
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
(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
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
(2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid
CID 138486025
(E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid
CID 144797991
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
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate
CID 25058652
tert-butyl 2-[[[(E,3S)-7-chloro-3-[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]oxyhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 118542649

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(/NC(=O)c1cc(SC)cc(CC)n1)C(=O)O.C/C=C(\NC(=O)c1cc(SC)cc(CNC(=O)OC(C)(C)C)n1)C(=O)N[C@H](C(=O)O[C@H](/C=C/CCC)CC(C)=O)C(C)C.CCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (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?
The InChIKey is HCWMQUMPGWERNL-OACGSZOISA-N. The full InChI is InChI=1S/C31H46N4O7S.C18H35NO4Si.C13H16N2O3S/c1-10-12-13-14-22(15-20(5)36)41-29(39)26(19(3)4)35-27(37)24(11-2)34-28(38)25-17-23(43-9)16-21(33-25)18-32-30(40)42-31(6,7)8;1-7-8-9-10-15(23-18(21)17(19)14(2)3)13-16(20)22-11-12-24(4,5)6;1-4-8-6-9(19-3)7-11(14-8)12(16)15-10(5-2)13(17)18/h11,13-14,16-17,19,22,26H,10,12,15,18H2,1-9H3,(H,32,40)(H,34,38)(H,35,37);9-10,14-15,17H,7-8,11-13,19H2,1-6H3;5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/b14-13+,24-11-;10-9+;10-5+/t22-,26+;15-,17+;/m11./s1.
What are the key properties of (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?
(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 has a molecular weight of 1256.71 g/mol, XLogP of 10.44, 31 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158441566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).