[(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate

C54H78N2O10Si — CID 11665181

About [(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate

[(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate (PubChem CID 11665181) has the molecular formula C54H78N2O10Si and a molecular weight of 943.31 g/mol. Its IUPAC name is [(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate.

Molecular Properties

• Compound Name: [(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate
• PubChem CID: 11665181
• Molecular Formula: C54H78N2O10Si
• Molecular Weight: 943.31 g/mol
• Exact Mass: 942.54
• IUPAC Name: [(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate
• SMILES: C#CCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)OCC=C)OC(=O)[C@H](C)N(C)C(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C)CC
• InChI: InChI=1S/C54H78N2O10Si/c1-16-19-20-29-46(66-67(14,15)54(10,11)12)38(8)45(31-30-37(7)50(58)65-47(33-35(4)5)52(60)62-32-17-2)64-51(59)39(9)56(13)49(57)48(36(6)18-3)55-53(61)63-34-44-42-27-23-21-25-40(42)41-26-22-24-28-43(41)44/h1,17,21-28,30,35-36,38-39,44-48H,2,18-20,29,31-34H2,3-15H3,(H,55,61)/b37-30+/t36-,38+,39+,45+,46-,47-,48-/m1/s1
• InChIKey: LKWCPAZCVLMWCZ-CJVACNEMSA-N
• XLogP: 10.55
• TPSA: 146.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.31
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate?

The IUPAC name of [(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate (CID 11665181) is [(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate.

What is the SMILES notation for [(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate?

The canonical SMILES for [(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate is C#CCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)OCC=C)OC(=O)[C@H](C)N(C)C(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C)CC.

What is the InChIKey of [(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate?

The InChIKey is LKWCPAZCVLMWCZ-CJVACNEMSA-N. The full InChI is InChI=1S/C54H78N2O10Si/c1-16-19-20-29-46(66-67(14,15)54(10,11)12)38(8)45(31-30-37(7)50(58)65-47(33-35(4)5)52(60)62-32-17-2)64-51(59)39(9)56(13)49(57)48(36(6)18-3)55-53(61)63-34-44-42-27-23-21-25-40(42)41-26-22-24-28-43(41)44/h1,17,21-28,30,35-36,38-39,44-48H,2,18-20,29,31-34H2,3-15H3,(H,55,61)/b37-30+/t36-,38+,39+,45+,46-,47-,48-/m1/s1.

What are the key properties of [(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate?

[(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate has a molecular weight of 943.31 g/mol, XLogP of 10.55, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate is sourced from PubChem (CID 11665181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).