(2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C46H69FN6O9 — CID 143897379

About (2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

(2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 143897379) has the molecular formula C46H69FN6O9 and a molecular weight of 869.09 g/mol. Its IUPAC name is (2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: (2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 143897379
• Molecular Formula: C46H69FN6O9
• Molecular Weight: 869.09 g/mol
• Exact Mass: 868.51
• IUPAC Name: (2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)OC.CCC.CCC.O=C(NCc1ccccc1)[C@H]1CCCN1.O=C(O)N1Cc2cccc(F)c2C1
• InChI: InChI=1S/C19H29N3O6.C12H16N2O.C9H8FNO2.2C3H8/c1-6-12-10-19(12,16(25)27-5)21-15(24)13-8-7-9-22(13)14(23)11-20-17(26)28-18(2,3)4;15-12(11-7-4-8-13-11)14-9-10-5-2-1-3-6-10;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;2*1-3-2/h6,12-13H,1,7-11H2,2-5H3,(H,20,26)(H,21,24);1-3,5-6,11,13H,4,7-9H2,(H,14,15);1-3H,4-5H2,(H,12,13);2*3H2,1-2H3/t12-,13+,19-;11-;;;/m11.../s1
• InChIKey: JXOSMIKCDMSGAQ-YHNPVGNUSA-N
• XLogP: 6.44
• TPSA: 195.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.09
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of (2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 143897379) is (2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for (2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for (2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)OC.CCC.CCC.O=C(NCc1ccccc1)[C@H]1CCCN1.O=C(O)N1Cc2cccc(F)c2C1.

What is the InChIKey of (2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is JXOSMIKCDMSGAQ-YHNPVGNUSA-N. The full InChI is InChI=1S/C19H29N3O6.C12H16N2O.C9H8FNO2.2C3H8/c1-6-12-10-19(12,16(25)27-5)21-15(24)13-8-7-9-22(13)14(23)11-20-17(26)28-18(2,3)4;15-12(11-7-4-8-13-11)14-9-10-5-2-1-3-6-10;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;2*1-3-2/h6,12-13H,1,7-11H2,2-5H3,(H,20,26)(H,21,24);1-3,5-6,11,13H,4,7-9H2,(H,14,15);1-3H,4-5H2,(H,12,13);2*3H2,1-2H3/t12-,13+,19-;11-;;;/m11.../s1.

What are the key properties of (2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

(2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 869.09 g/mol, XLogP of 6.44, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143897379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).