5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate

C56H105N3O7 — CID 170781222

About 5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate

5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate (PubChem CID 170781222) has the molecular formula C56H105N3O7 and a molecular weight of 932.47 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate
• PubChem CID: 170781222
• Molecular Formula: C56H105N3O7
• Molecular Weight: 932.47 g/mol
• Exact Mass: 931.80
• IUPAC Name: 5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate
• SMILES: CCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C56H105N3O7/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-48(42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)64-53(62)50(45-46-51(60)65-55(3,4)5)59-52(61)49(57)44-40-41-47-58-54(63)66-56(6,7)8/h23-26,48-50H,9-22,27-47,57H2,1-8H3,(H,58,63)(H,59,61)/b25-23-,26-24-/t48?,49-,50-/m0/s1
• InChIKey: PBILNPOTEIXWFP-DDXPYFCWSA-N
• XLogP: 14.99
• TPSA: 146.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.47
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate?

The IUPAC name of 5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate (CID 170781222) is 5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate.

What is the SMILES notation for 5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate?

The canonical SMILES for 5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C.

What is the InChIKey of 5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate?

The InChIKey is PBILNPOTEIXWFP-DDXPYFCWSA-N. The full InChI is InChI=1S/C56H105N3O7/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-48(42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)64-53(62)50(45-46-51(60)65-55(3,4)5)59-52(61)49(57)44-40-41-47-58-54(63)66-56(6,7)8/h23-26,48-50H,9-22,27-47,57H2,1-8H3,(H,58,63)(H,59,61)/b25-23-,26-24-/t48?,49-,50-/m0/s1.

What are the key properties of 5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate?

5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate has a molecular weight of 932.47 g/mol, XLogP of 14.99, 43 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate is sourced from PubChem (CID 170781222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).