[(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C37H42N4O9 — CID 169006916

About [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 169006916) has the molecular formula C37H42N4O9 and a molecular weight of 686.76 g/mol. Its IUPAC name is [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 169006916
• Molecular Formula: C37H42N4O9
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.30
• IUPAC Name: [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: C/C(=C\C(=O)c1ccccc1)OC(=O)[C@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H42N4O9/c1-26(23-31(42)29-19-12-7-13-20-29)49-32(43)30(39-36(46)50-37(2,3)4)21-14-22-38-33(40-34(44)47-24-27-15-8-5-9-16-27)41-35(45)48-25-28-17-10-6-11-18-28/h5-13,15-20,23,30H,14,21-22,24-25H2,1-4H3,(H,39,46)(H2,38,40,41,44,45)/b26-23+/t30-/m0/s1
• InChIKey: KKXXGENIQGGWNP-DIQDIXSLSA-N
• XLogP: 6.20
• TPSA: 170.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 169006916) is [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is C/C(=C\C(=O)c1ccccc1)OC(=O)[C@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is KKXXGENIQGGWNP-DIQDIXSLSA-N. The full InChI is InChI=1S/C37H42N4O9/c1-26(23-31(42)29-19-12-7-13-20-29)49-32(43)30(39-36(46)50-37(2,3)4)21-14-22-38-33(40-34(44)47-24-27-15-8-5-9-16-27)41-35(45)48-25-28-17-10-6-11-18-28/h5-13,15-20,23,30H,14,21-22,24-25H2,1-4H3,(H,39,46)(H2,38,40,41,44,45)/b26-23+/t30-/m0/s1.

What are the key properties of [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

[(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 686.76 g/mol, XLogP of 6.20, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 169006916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).