(2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid

C36H59ClN2O6Si — CID 158285954

About (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid

(2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid (PubChem CID 158285954) has the molecular formula C36H59ClN2O6Si and a molecular weight of 679.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid
• PubChem CID: 158285954
• Molecular Formula: C36H59ClN2O6Si
• Molecular Weight: 679.42 g/mol
• Exact Mass: 678.38
• IUPAC Name: (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid
• SMILES: C/C(Cl)=C\C[C@@H](C/C=C\NC(=O)[C@@H](N)C(C)(C)C)O[Si](C)(C)C(C)(C)C.CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C/C=C/C(=O)O)OC1=O
• InChI: InChI=1S/C20H39ClN2O2Si.C16H20O4/c1-15(21)12-13-16(25-26(8,9)20(5,6)7)11-10-14-23-18(24)17(22)19(2,3)4;1-11(6-4-5-7-15(17)18)10-13(3)14-9-8-12(2)16(19)20-14/h10,12,14,16-17H,11,13,22H2,1-9H3,(H,23,24);4-8,10,13-14H,9H2,1-3H3,(H,17,18)/b14-10-,15-12+;6-4+,7-5+,11-10+/t16-,17-;13-,14-/m10/s1
• InChIKey: GKUAFOHNGNOVHP-NEDXYTPISA-N
• XLogP: 8.33
• TPSA: 127.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.42
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid?

The IUPAC name of (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid (CID 158285954) is (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid.

What is the SMILES notation for (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid?

The canonical SMILES for (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid is C/C(Cl)=C\C[C@@H](C/C=C\NC(=O)[C@@H](N)C(C)(C)C)O[Si](C)(C)C(C)(C)C.CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C/C=C/C(=O)O)OC1=O.

What is the InChIKey of (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid?

The InChIKey is GKUAFOHNGNOVHP-NEDXYTPISA-N. The full InChI is InChI=1S/C20H39ClN2O2Si.C16H20O4/c1-15(21)12-13-16(25-26(8,9)20(5,6)7)11-10-14-23-18(24)17(22)19(2,3)4;1-11(6-4-5-7-15(17)18)10-13(3)14-9-8-12(2)16(19)20-14/h10,12,14,16-17H,11,13,22H2,1-9H3,(H,23,24);4-8,10,13-14H,9H2,1-3H3,(H,17,18)/b14-10-,15-12+;6-4+,7-5+,11-10+/t16-,17-;13-,14-/m10/s1.

What are the key properties of (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid?

(2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid has a molecular weight of 679.42 g/mol, XLogP of 8.33, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid is sourced from PubChem (CID 158285954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).