tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate

C41H48N4O6 — CID 139366606

About tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate

tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate (PubChem CID 139366606) has the molecular formula C41H48N4O6 and a molecular weight of 692.86 g/mol. Its IUPAC name is tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate.

Molecular Properties

• Compound Name: tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate
• PubChem CID: 139366606
• Molecular Formula: C41H48N4O6
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.36
• IUPAC Name: tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate
• SMILES: CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](C/C=C/C(=O)OC(C)(C)C)[C@H](C)/C=C/c1ccc(CN=[N+]=[N-])cc1
• InChI: InChI=1S/C41H48N4O6/c1-27(2)24-36(44-40(48)49-26-35-33-14-9-7-12-31(33)32-13-8-10-15-34(32)35)39(47)50-37(16-11-17-38(46)51-41(4,5)6)28(3)18-19-29-20-22-30(23-21-29)25-43-45-42/h7-15,17-23,27-28,35-37H,16,24-26H2,1-6H3,(H,44,48)/b17-11+,19-18+/t28-,36+,37+/m1/s1
• InChIKey: BCIHWRYYZMCHNO-HCRNMVQWSA-N
• XLogP: 9.30
• TPSA: 139.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate?

The IUPAC name of tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate (CID 139366606) is tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate.

What is the SMILES notation for tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate?

The canonical SMILES for tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](C/C=C/C(=O)OC(C)(C)C)[C@H](C)/C=C/c1ccc(CN=[N+]=[N-])cc1.

What is the InChIKey of tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate?

The InChIKey is BCIHWRYYZMCHNO-HCRNMVQWSA-N. The full InChI is InChI=1S/C41H48N4O6/c1-27(2)24-36(44-40(48)49-26-35-33-14-9-7-12-31(33)32-13-8-10-15-34(32)35)39(47)50-37(16-11-17-38(46)51-41(4,5)6)28(3)18-19-29-20-22-30(23-21-29)25-43-45-42/h7-15,17-23,27-28,35-37H,16,24-26H2,1-6H3,(H,44,48)/b17-11+,19-18+/t28-,36+,37+/m1/s1.

What are the key properties of tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate?

tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate has a molecular weight of 692.86 g/mol, XLogP of 9.30, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate is sourced from PubChem (CID 139366606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).