tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate

C44H69NO8 — CID 59850498

About tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate (PubChem CID 59850498) has the molecular formula C44H69NO8 and a molecular weight of 740.04 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate
• PubChem CID: 59850498
• Molecular Formula: C44H69NO8
• Molecular Weight: 740.04 g/mol
• Exact Mass: 739.50
• IUPAC Name: tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C44H69NO8/c1-10-13-15-18-21-24-35(46)25-22-19-16-17-20-23-26-37(44(50,31-12-3)41(49)53-43(7,8)9)39(47)45-38(40(48)52-42(4,5)6)33-34-27-29-36(30-28-34)51-32-14-11-2/h23,26-30,37-38,50H,10,12-13,15-22,24-25,31-33H2,1-9H3,(H,45,47)/b26-23+/t37-,38+,44+/m1/s1
• InChIKey: SDYOBUPKJNDDCW-PDTNJKEASA-N
• XLogP: 8.77
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.04
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate?

The IUPAC name of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate (CID 59850498) is tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate.

What is the SMILES notation for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate?

The canonical SMILES for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate?

The InChIKey is SDYOBUPKJNDDCW-PDTNJKEASA-N. The full InChI is InChI=1S/C44H69NO8/c1-10-13-15-18-21-24-35(46)25-22-19-16-17-20-23-26-37(44(50,31-12-3)41(49)53-43(7,8)9)39(47)45-38(40(48)52-42(4,5)6)33-34-27-29-36(30-28-34)51-32-14-11-2/h23,26-30,37-38,50H,10,12-13,15-22,24-25,31-33H2,1-9H3,(H,45,47)/b26-23+/t37-,38+,44+/m1/s1.

What are the key properties of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate?

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate has a molecular weight of 740.04 g/mol, XLogP of 8.77, 25 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate is sourced from PubChem (CID 59850498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).