tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate

C46H65NO9 — CID 131734870

About tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate (PubChem CID 131734870) has the molecular formula C46H65NO9 and a molecular weight of 776.02 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate
• PubChem CID: 131734870
• Molecular Formula: C46H65NO9
• Molecular Weight: 776.02 g/mol
• Exact Mass: 775.47
• IUPAC Name: tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC2(CCCCc3ccccc3)OCCO2)[C@@](O)(CCC)C(=O)OC(C)(C)C)C(=O)OC)cc1
• InChI: InChI=1S/C46H65NO9/c1-7-9-32-53-38-27-25-37(26-28-38)35-40(42(49)52-6)47-41(48)39(46(51,29-8-2)43(50)56-44(3,4)5)24-17-12-10-11-13-19-30-45(54-33-34-55-45)31-20-18-23-36-21-15-14-16-22-36/h14-17,21-22,24-28,39-40,51H,8,10-13,18-20,23,29-35H2,1-6H3,(H,47,48)/b24-17+/t39?,40-,46-/m0/s1
• InChIKey: KCJOBTLGFDPAQW-KZCVCNBYSA-N
• XLogP: 7.83
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.02
LogP ≤ 5	7.83
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate?

The IUPAC name of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate (CID 131734870) is tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate.

What is the SMILES notation for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate?

The canonical SMILES for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate is CC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC2(CCCCc3ccccc3)OCCO2)[C@@](O)(CCC)C(=O)OC(C)(C)C)C(=O)OC)cc1.

What is the InChIKey of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate?

The InChIKey is KCJOBTLGFDPAQW-KZCVCNBYSA-N. The full InChI is InChI=1S/C46H65NO9/c1-7-9-32-53-38-27-25-37(26-28-38)35-40(42(49)52-6)47-41(48)39(46(51,29-8-2)43(50)56-44(3,4)5)24-17-12-10-11-13-19-30-45(54-33-34-55-45)31-20-18-23-36-21-15-14-16-22-36/h14-17,21-22,24-28,39-40,51H,8,10-13,18-20,23,29-35H2,1-6H3,(H,47,48)/b24-17+/t39?,40-,46-/m0/s1.

What are the key properties of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate?

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate has a molecular weight of 776.02 g/mol, XLogP of 7.83, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate is sourced from PubChem (CID 131734870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).