(2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate

C101H166N10O18SSi2 — CID 159159005

About (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate

(2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate (PubChem CID 159159005) has the molecular formula C101H166N10O18SSi2 and a molecular weight of 1896.73 g/mol. Its IUPAC name is (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate.

Molecular Properties

• Compound Name: (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate
• PubChem CID: 159159005
• Molecular Formula: C101H166N10O18SSi2
• Molecular Weight: 1896.73 g/mol
• Exact Mass: 1895.16
• IUPAC Name: (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate
• SMILES: C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C/C=C(\C)C(=O)O)OCSC.[C-]#[N+]c1ccc(C[C@H](C(=O)N(C)CC(=O)N[C@H](C(C)=O)C(C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](C)[C@H](C)C(O[Si](C)(C)C(C)(C)C)/C(C)=C/C)cc1.[C-]#[N+]c1ccc(C[C@H](C(=O)N(C)CC(=O)N[C@H](C(C)=O)C(C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@H](O)CC(C)C)cc1
• InChI: InChI=1S/C50H81N5O8Si.C30H45N5O6.C21H40O4SSi/c1-20-32(5)44(38(11)56)53-43(57)30-54(16)48(60)41(29-39-24-26-40(51-15)27-25-39)55(17)47(59)37(10)52-46(58)42(28-31(3)4)62-49(61)35(8)23-22-34(7)36(9)45(33(6)21-2)63-64(18,19)50(12,13)14;1-10-19(4)27(21(6)36)33-26(38)17-34(8)30(41)24(16-22-11-13-23(31-7)14-12-22)35(9)29(40)20(5)32-28(39)25(37)15-18(2)3;1-11-15(2)19(25-27(9,10)21(5,6)7)17(4)18(24-14-26-8)13-12-16(3)20(22)23/h21,23-27,31-32,34,36-37,41-42,44-45H,20,22,28-30H2,1-14,16-19H3,(H,52,58)(H,53,57);11-14,18-20,24-25,27,37H,10,15-17H2,1-6,8-9H3,(H,32,39)(H,33,38);11-12,17-19H,13-14H2,1-10H3,(H,22,23)/b33-21+,35-23+;;15-11+,16-12+/t32?,34-,36-,37-,41+,42+,44-,45?;19?,20-,24+,25+,27-;17-,18-,19+/m000/s1
• InChIKey: KKGKAXCYMVUXEU-YRMBCZLZSA-N
• XLogP: 16.82
• TPSA: 352.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 50
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1896.73
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate?

The IUPAC name of (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate (CID 159159005) is (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate.

What is the SMILES notation for (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate?

The canonical SMILES for (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate is C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C/C=C(\C)C(=O)O)OCSC.[C-]#[N+]c1ccc(C[C@H](C(=O)N(C)CC(=O)N[C@H](C(C)=O)C(C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](C)[C@H](C)C(O[Si](C)(C)C(C)(C)C)/C(C)=C/C)cc1.[C-]#[N+]c1ccc(C[C@H](C(=O)N(C)CC(=O)N[C@H](C(C)=O)C(C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@H](O)CC(C)C)cc1.

What is the InChIKey of (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate?

The InChIKey is KKGKAXCYMVUXEU-YRMBCZLZSA-N. The full InChI is InChI=1S/C50H81N5O8Si.C30H45N5O6.C21H40O4SSi/c1-20-32(5)44(38(11)56)53-43(57)30-54(16)48(60)41(29-39-24-26-40(51-15)27-25-39)55(17)47(59)37(10)52-46(58)42(28-31(3)4)62-49(61)35(8)23-22-34(7)36(9)45(33(6)21-2)63-64(18,19)50(12,13)14;1-10-19(4)27(21(6)36)33-26(38)17-34(8)30(41)24(16-22-11-13-23(31-7)14-12-22)35(9)29(40)20(5)32-28(39)25(37)15-18(2)3;1-11-15(2)19(25-27(9,10)21(5,6)7)17(4)18(24-14-26-8)13-12-16(3)20(22)23/h21,23-27,31-32,34,36-37,41-42,44-45H,20,22,28-30H2,1-14,16-19H3,(H,52,58)(H,53,57);11-14,18-20,24-25,27,37H,10,15-17H2,1-6,8-9H3,(H,32,39)(H,33,38);11-12,17-19H,13-14H2,1-10H3,(H,22,23)/b33-21+,35-23+;;15-11+,16-12+/t32?,34-,36-,37-,41+,42+,44-,45?;19?,20-,24+,25+,27-;17-,18-,19+/m000/s1.

What are the key properties of (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate?

(2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate has a molecular weight of 1896.73 g/mol, XLogP of 16.82, 50 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate is sourced from PubChem (CID 159159005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).