methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate

C32H39N3O6 — CID 91105203

About methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate (PubChem CID 91105203) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate
• PubChem CID: 91105203
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate
• SMILES: C=Cc1ccc2c(c1)C(=NO[C@@H]1C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C1)c1ccccc1-2
• InChI: InChI=1S/C32H39N3O6/c1-9-19-14-15-22-21-12-10-11-13-23(21)26(24(22)16-19)34-41-20-17-25(29(37)39-8)35(18-20)28(36)27(31(2,3)4)33-30(38)40-32(5,6)7/h9-16,20,25,27H,1,17-18H2,2-8H3,(H,33,38)/t20-,25+,27-/m1/s1
• InChIKey: OOWXYWDWZCSSMK-ZBKJKTKLSA-N
• XLogP: 5.16
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate (CID 91105203) is methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate is C=Cc1ccc2c(c1)C(=NO[C@@H]1C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C1)c1ccccc1-2.

What is the InChIKey of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate?

The InChIKey is OOWXYWDWZCSSMK-ZBKJKTKLSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-9-19-14-15-22-21-12-10-11-13-23(21)26(24(22)16-19)34-41-20-17-25(29(37)39-8)35(18-20)28(36)27(31(2,3)4)33-30(38)40-32(5,6)7/h9-16,20,25,27H,1,17-18H2,2-8H3,(H,33,38)/t20-,25+,27-/m1/s1.

What are the key properties of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 91105203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).