ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate

C28H36IN3O8 — CID 126010427

About ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126010427) has the molecular formula C28H36IN3O8 and a molecular weight of 669.51 g/mol. Its IUPAC name is ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate
• PubChem CID: 126010427
• Molecular Formula: C28H36IN3O8
• Molecular Weight: 669.51 g/mol
• Exact Mass: 669.15
• IUPAC Name: ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=N\NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1OCC
• InChI: InChI=1S/C28H36IN3O8/c1-6-37-23-14-20(13-21(29)25(23)39-18-24(33)38-7-2)15-30-32-26(34)22(31-27(35)40-28(3,4)5)17-36-16-19-11-9-8-10-12-19/h8-15,22H,6-7,16-18H2,1-5H3,(H,31,35)(H,32,34)/b30-15-/t22-/m0/s1
• InChIKey: VESVIOAUVYLYHL-IPVLUDNLSA-N
• XLogP: 4.19
• TPSA: 133.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.51
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 126010427) is ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=N\NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1OCC.

What is the InChIKey of ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate?

The InChIKey is VESVIOAUVYLYHL-IPVLUDNLSA-N. The full InChI is InChI=1S/C28H36IN3O8/c1-6-37-23-14-20(13-21(29)25(23)39-18-24(33)38-7-2)15-30-32-26(34)22(31-27(35)40-28(3,4)5)17-36-16-19-11-9-8-10-12-19/h8-15,22H,6-7,16-18H2,1-5H3,(H,31,35)(H,32,34)/b30-15-/t22-/m0/s1.

What are the key properties of ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate?

ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 669.51 g/mol, XLogP of 4.19, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126010427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).