4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate

C70H113N3O9 — CID 170781233

About 4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate

4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate (PubChem CID 170781233) has the molecular formula C70H113N3O9 and a molecular weight of 1140.69 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate
• PubChem CID: 170781233
• Molecular Formula: C70H113N3O9
• Molecular Weight: 1140.69 g/mol
• Exact Mass: 1139.85
• IUPAC Name: 4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate
• SMILES: CCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C70H113N3O9/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47-56(46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)80-66(76)63(54-64(74)81-69(3,4)5)72-65(75)62(52-44-45-53-71-67(77)82-70(6,7)8)73-68(78)79-55-61-59-50-42-40-48-57(59)58-49-41-43-51-60(58)61/h23-26,40-43,48-51,56,61-63H,9-22,27-39,44-47,52-55H2,1-8H3,(H,71,77)(H,72,75)(H,73,78)/b25-23-,26-24-/t56?,62-,63-/m0/s1
• InChIKey: PJODOCIZKRMAPD-RLXJVZTASA-N
• XLogP: 18.18
• TPSA: 158.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.69
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate?

The IUPAC name of 4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate (CID 170781233) is 4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate.

What is the SMILES notation for 4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate?

The canonical SMILES for 4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate?

The InChIKey is PJODOCIZKRMAPD-RLXJVZTASA-N. The full InChI is InChI=1S/C70H113N3O9/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47-56(46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)80-66(76)63(54-64(74)81-69(3,4)5)72-65(75)62(52-44-45-53-71-67(77)82-70(6,7)8)73-68(78)79-55-61-59-50-42-40-48-57(59)58-49-41-43-51-60(58)61/h23-26,40-43,48-51,56,61-63H,9-22,27-39,44-47,52-55H2,1-8H3,(H,71,77)(H,72,75)(H,73,78)/b25-23-,26-24-/t56?,62-,63-/m0/s1.

What are the key properties of 4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate?

4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate has a molecular weight of 1140.69 g/mol, XLogP of 18.18, 45 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate is sourced from PubChem (CID 170781233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).