tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate

C53H62N2O9 — CID 11343483

About tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate

tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate (PubChem CID 11343483) has the molecular formula C53H62N2O9 and a molecular weight of 871.08 g/mol. Its IUPAC name is tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate.

Molecular Properties

• Compound Name: tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate
• PubChem CID: 11343483
• Molecular Formula: C53H62N2O9
• Molecular Weight: 871.08 g/mol
• Exact Mass: 870.45
• IUPAC Name: tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate
• SMILES: CC(C)C[C@H](OC(=O)[C@H](C)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](C/C=C/C(=O)OC(C)(C)C)[C@H](C)/C=C/c1ccccc1
• InChI: InChI=1S/C53H62N2O9/c1-35(2)31-47(51(59)62-46(27-18-28-48(56)64-53(5,6)7)36(3)29-30-38-19-10-8-11-20-38)63-50(58)37(4)33-54-49(57)45(32-39-21-12-9-13-22-39)55-52(60)61-34-44-42-25-16-14-23-40(42)41-24-15-17-26-43(41)44/h8-26,28-30,35-37,44-47H,27,31-34H2,1-7H3,(H,54,57)(H,55,60)/b28-18+,30-29+/t36-,37-,45-,46+,47+/m1/s1
• InChIKey: DUCOZJXOPDNZFT-MFJXMMBVSA-N
• XLogP: 9.40
• TPSA: 146.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.08
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate?

The IUPAC name of tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate (CID 11343483) is tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate.

What is the SMILES notation for tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate?

The canonical SMILES for tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate is CC(C)C[C@H](OC(=O)[C@H](C)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](C/C=C/C(=O)OC(C)(C)C)[C@H](C)/C=C/c1ccccc1.

What is the InChIKey of tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate?

The InChIKey is DUCOZJXOPDNZFT-MFJXMMBVSA-N. The full InChI is InChI=1S/C53H62N2O9/c1-35(2)31-47(51(59)62-46(27-18-28-48(56)64-53(5,6)7)36(3)29-30-38-19-10-8-11-20-38)63-50(58)37(4)33-54-49(57)45(32-39-21-12-9-13-22-39)55-52(60)61-34-44-42-25-16-14-23-40(42)41-24-15-17-26-43(41)44/h8-26,28-30,35-37,44-47H,27,31-34H2,1-7H3,(H,54,57)(H,55,60)/b28-18+,30-29+/t36-,37-,45-,46+,47+/m1/s1.

What are the key properties of tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate?

tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate has a molecular weight of 871.08 g/mol, XLogP of 9.40, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate is sourced from PubChem (CID 11343483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).