methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate

C23H40N2O6 — CID 162405391

About methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 162405391) has the molecular formula C23H40N2O6 and a molecular weight of 440.58 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 162405391
• Molecular Formula: C23H40N2O6
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.29
• IUPAC Name: methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: C=CCC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC
• InChI: InChI=1S/C23H40N2O6/c1-8-10-11-15(3)12-16(9-2)19(24-22(29)31-23(4,5)6)20(27)25-14-17(26)13-18(25)21(28)30-7/h8,15-19,26H,1,9-14H2,2-7H3,(H,24,29)/t15-,16-,17-,18+,19+/m1/s1
• InChIKey: ZUUVQXPDQNZFMC-QQXKLLMISA-N
• XLogP: 3.03
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 162405391) is methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate is C=CCC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC.

What is the InChIKey of methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is ZUUVQXPDQNZFMC-QQXKLLMISA-N. The full InChI is InChI=1S/C23H40N2O6/c1-8-10-11-15(3)12-16(9-2)19(24-22(29)31-23(4,5)6)20(27)25-14-17(26)13-18(25)21(28)30-7/h8,15-19,26H,1,9-14H2,2-7H3,(H,24,29)/t15-,16-,17-,18+,19+/m1/s1.

What are the key properties of methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 162405391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).