tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate

C40H63NO10S — CID 118260127

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

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate (PubChem CID 118260127) has the molecular formula C40H63NO10S and a molecular weight of 750.01 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]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-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]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate
• PubChem CID: 118260127
• Molecular Formula: C40H63NO10S
• Molecular Weight: 750.01 g/mol
• Exact Mass: 749.42
• IUPAC Name: tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCS(=O)(=O)CCCCCCC)[C@@](O)(CCOC)C(=O)OC(C)(C)C)C(=O)OC)cc1
• InChI: InChI=1S/C40H63NO10S/c1-8-10-12-16-19-29-52(46,47)30-20-17-14-13-15-18-21-34(40(45,26-28-48-6)38(44)51-39(3,4)5)36(42)41-35(37(43)49-7)31-32-22-24-33(25-23-32)50-27-11-9-2/h18,21-25,34-35,45H,8,10,12-17,19-20,26-31H2,1-7H3,(H,41,42)/b21-18+/t34-,35+,40+/m1/s1
• InChIKey: SHFHDFGBOJTIEH-KGOCIIKBSA-N
• XLogP: 5.91
• TPSA: 154.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.01
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-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]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate (CID 118260127) is tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-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]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-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]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCS(=O)(=O)CCCCCCC)[C@@](O)(CCOC)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]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate?

The InChIKey is SHFHDFGBOJTIEH-KGOCIIKBSA-N. The full InChI is InChI=1S/C40H63NO10S/c1-8-10-12-16-19-29-52(46,47)30-20-17-14-13-15-18-21-34(40(45,26-28-48-6)38(44)51-39(3,4)5)36(42)41-35(37(43)49-7)31-32-22-24-33(25-23-32)50-27-11-9-2/h18,21-25,34-35,45H,8,10,12-17,19-20,26-31H2,1-7H3,(H,41,42)/b21-18+/t34-,35+,40+/m1/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]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate?

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate has a molecular weight of 750.01 g/mol, XLogP of 5.91, 26 rotatable bonds, 2 hydrogen bond donors, and 10 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]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate is sourced from PubChem (CID 118260127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).