tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

C49H82N2O9Si — CID 123982374

About tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (PubChem CID 123982374) has the molecular formula C49H82N2O9Si and a molecular weight of 871.29 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
• PubChem CID: 123982374
• Molecular Formula: C49H82N2O9Si
• Molecular Weight: 871.29 g/mol
• Exact Mass: 870.58
• IUPAC Name: tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC2(CCCCCCC)OCCO2)[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)C(=O)N(C)C)cc1
• InChI: InChI=1S/C49H82N2O9Si/c1-13-15-17-21-24-31-48(57-36-37-58-48)32-25-22-19-18-20-23-26-41(49(55,45(54)60-46(3,4)5)33-35-59-61(11,12)47(6,7)8)43(52)50-42(44(53)51(9)10)38-39-27-29-40(30-28-39)56-34-16-14-2/h23,26-30,41-42,55H,13,15,17-22,24-25,31-38H2,1-12H3,(H,50,52)/t41-,42+,49+/m1/s1
• InChIKey: ZMZMJXVZBPRRRC-BIXOTWTQSA-N
• XLogP: 9.31
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.29
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The IUPAC name of tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (CID 123982374) is tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.

What is the SMILES notation for tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The canonical SMILES for tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC2(CCCCCCC)OCCO2)[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)C(=O)N(C)C)cc1.

What is the InChIKey of tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The InChIKey is ZMZMJXVZBPRRRC-BIXOTWTQSA-N. The full InChI is InChI=1S/C49H82N2O9Si/c1-13-15-17-21-24-31-48(57-36-37-58-48)32-25-22-19-18-20-23-26-41(49(55,45(54)60-46(3,4)5)33-35-59-61(11,12)47(6,7)8)43(52)50-42(44(53)51(9)10)38-39-27-29-40(30-28-39)56-34-16-14-2/h23,26-30,41-42,55H,13,15,17-22,24-25,31-38H2,1-12H3,(H,50,52)/t41-,42+,49+/m1/s1.

What are the key properties of tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate has a molecular weight of 871.29 g/mol, XLogP of 9.31, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is sourced from PubChem (CID 123982374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).