methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate

C26H47N3O7Si — CID 77439054

About methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate (PubChem CID 77439054) has the molecular formula C26H47N3O7Si and a molecular weight of 541.76 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 77439054
• Molecular Formula: C26H47N3O7Si
• Molecular Weight: 541.76 g/mol
• Exact Mass: 541.32
• IUPAC Name: methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate
• SMILES: C=CCCCCCC(NC(=O)OCC[Si](C)(C)C)C(=O)N1CC(NC(=O)OC(C)(C)C)CC1C(=O)OC
• InChI: InChI=1S/C26H47N3O7Si/c1-9-10-11-12-13-14-20(28-24(32)35-15-16-37(6,7)8)22(30)29-18-19(17-21(29)23(31)34-5)27-25(33)36-26(2,3)4/h9,19-21H,1,10-18H2,2-8H3,(H,27,33)(H,28,32)
• InChIKey: VKOUOZSEZHMYTQ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.76
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate (CID 77439054) is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate is C=CCCCCCC(NC(=O)OCC[Si](C)(C)C)C(=O)N1CC(NC(=O)OC(C)(C)C)CC1C(=O)OC.

What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate?

The InChIKey is VKOUOZSEZHMYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O7Si/c1-9-10-11-12-13-14-20(28-24(32)35-15-16-37(6,7)8)22(30)29-18-19(17-21(29)23(31)34-5)27-25(33)36-26(2,3)4/h9,19-21H,1,10-18H2,2-8H3,(H,27,33)(H,28,32).

What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate?

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 541.76 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 77439054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).