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

C66H102N8O15S4Si — CID 158356601

IUPACS-[(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
SMILESC/C=C(\NC(=O)c1csc(CNC(=O)OC(C)(C)C)n1)C(=O)N(C)[C@@H](C)C(=O)O[C@H](/C=C/CCSC(=O)CCCCCCC)CC(=O)OCC[Si](C)(C)C.C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C38H62N4O9S2Si.C28H40N4O6S2/c1-11-13-14-15-16-20-33(44)52-22-18-17-19-28(24-32(43)49-21-23-54(8,9)10)50-36(47)27(3)42(7)35(46)29(12-2)41-34(45)30-26-53-31(40-30)25-39-37(48)51-38(4,5)6;1-5-7-8-9-10-14-25(34)39-15-12-11-13-20-16-23(33)29-17-24-30-22(18-40-24)26(35)31-21(6-2)27(36)32(4)19(3)28(37)38-20/h12,17,19,26-28H,11,13-16,18,20-25H2,1-10H3,(H,39,48)(H,41,45);6,11,13,18-20H,5,7-10,12,14-17H2,1-4H3,(H,29,33)(H,31,35)/b19-17+,29-12-;13-11+,21-6-/t27-,28+;19-,20+/m00/s1
InChIKeyGSYMBSKMLFHOLZ-RQBMDYHFSA-N
MW1403.94 g/mol
LogP11.52
Rot. Bonds33

About 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

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 (PubChem CID 158356601) has the molecular formula C66H102N8O15S4Si and a molecular weight of 1403.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[(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
PubChem CID158356601
Molecular FormulaC66H102N8O15S4Si
Molecular Weight1403.94 g/mol
Exact Mass1402.61
IUPAC NameS-[(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
SMILESC/C=C(\NC(=O)c1csc(CNC(=O)OC(C)(C)C)n1)C(=O)N(C)[C@@H](C)C(=O)O[C@H](/C=C/CCSC(=O)CCCCCCC)CC(=O)OCC[Si](C)(C)C.C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C38H62N4O9S2Si.C28H40N4O6S2/c1-11-13-14-15-16-20-33(44)52-22-18-17-19-28(24-32(43)49-21-23-54(8,9)10)50-36(47)27(3)42(7)35(46)29(12-2)41-34(45)30-26-53-31(40-30)25-39-37(48)51-38(4,5)6;1-5-7-8-9-10-14-25(34)39-15-12-11-13-20-16-23(33)29-17-24-30-22(18-40-24)26(35)31-21(6-2)27(36)32(4)19(3)28(37)38-20/h12,17,19,26-28H,11,13-16,18,20-25H2,1-10H3,(H,39,48)(H,41,45);6,11,13,18-20H,5,7-10,12,14-17H2,1-4H3,(H,29,33)(H,31,35)/b19-17+,29-12-;13-11+,21-6-/t27-,28+;19-,20+/m00/s1
InChIKeyGSYMBSKMLFHOLZ-RQBMDYHFSA-N
XLogP11.52
TPSA305.07 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.94
LogP ≤ 511.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 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 with MolForge

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Related Compounds

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 (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
S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate
CID 123981531
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 (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
S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate
CID 123925703
S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate
CID 71540743
2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate
CID 162280749
(4Z,7S,10S)-4-ethylidene-17-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate
CID 161271976
(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
(7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone
CID 123716293
S-[(E)-4-[(8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 145152530

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\NC(=O)c1csc(CNC(=O)OC(C)(C)C)n1)C(=O)N(C)[C@@H](C)C(=O)O[C@H](/C=C/CCSC(=O)CCCCCCC)CC(=O)OCC[Si](C)(C)C.C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is GSYMBSKMLFHOLZ-RQBMDYHFSA-N. The full InChI is InChI=1S/C38H62N4O9S2Si.C28H40N4O6S2/c1-11-13-14-15-16-20-33(44)52-22-18-17-19-28(24-32(43)49-21-23-54(8,9)10)50-36(47)27(3)42(7)35(46)29(12-2)41-34(45)30-26-53-31(40-30)25-39-37(48)51-38(4,5)6;1-5-7-8-9-10-14-25(34)39-15-12-11-13-20-16-23(33)29-17-24-30-22(18-40-24)26(35)31-21(6-2)27(36)32(4)19(3)28(37)38-20/h12,17,19,26-28H,11,13-16,18,20-25H2,1-10H3,(H,39,48)(H,41,45);6,11,13,18-20H,5,7-10,12,14-17H2,1-4H3,(H,29,33)(H,31,35)/b19-17+,29-12-;13-11+,21-6-/t27-,28+;19-,20+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1403.94 g/mol, XLogP of 11.52, 33 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158356601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).