(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate

C110H111Br3N14O21 — CID 161419605

About (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate

(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate (PubChem CID 161419605) has the molecular formula C110H111Br3N14O21 and a molecular weight of 2204.89 g/mol. Its IUPAC name is (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
• PubChem CID: 161419605
• Molecular Formula: C110H111Br3N14O21
• Molecular Weight: 2204.89 g/mol
• Exact Mass: 2200.56
• IUPAC Name: (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O.N[C@@H]1C[C@@H](C(=O)CC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1.O=C(N[C@@H]1C[C@@H](C(=O)CC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)OCC1c2ccccc2-c2ccccc21.O=C(N[C@@H]1C[C@@H](C(=O)CC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1ccccc1
• InChI: InChI=1S/C36H33BrN4O6.C28H27BrN4O5.C25H28N2O6.C21H23BrN4O4/c37-34-17-25(47-40-34)13-14-33(42)32-16-24(19-41(32)36(44)46-20-22-15-23-7-1-6-12-31(23)38-18-22)39-35(43)45-21-30-28-10-4-2-8-26(28)27-9-3-5-11-29(27)30;29-26-14-22(38-32-26)10-11-25(34)24-13-21(31-27(35)19-6-2-1-3-7-19)16-33(24)28(36)37-17-18-12-20-8-4-5-9-23(20)30-15-18;1-25(2,3)33-24(31)27-13-15(12-21(27)22(28)29)26-23(30)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;22-20-9-16(30-25-20)5-6-19(27)18-8-15(23)11-26(18)21(28)29-12-13-7-14-3-1-2-4-17(14)24-10-13/h1-12,15,18,24-25,30,32H,13-14,16-17,19-21H2,(H,39,43);1-9,12,15,21-22,24H,10-11,13-14,16-17H2,(H,31,35);4-11,15,20-21H,12-14H2,1-3H3,(H,26,30)(H,28,29);1-4,7,10,15-16,18H,5-6,8-9,11-12,23H2/t24-,25-,32+;21-,22-,24+;15-,21+;15-,16-,18+/m1111/s1
• InChIKey: VWNYZRMAIRRXLI-VVACNMBPSA-N
• XLogP: 18.40
• TPSA: 441.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2204.89
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate?

The IUPAC name of (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate (CID 161419605) is (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate.

What is the SMILES notation for (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate?

The canonical SMILES for (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O.N[C@@H]1C[C@@H](C(=O)CC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1.O=C(N[C@@H]1C[C@@H](C(=O)CC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)OCC1c2ccccc2-c2ccccc21.O=C(N[C@@H]1C[C@@H](C(=O)CC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1ccccc1.

What is the InChIKey of (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate?

The InChIKey is VWNYZRMAIRRXLI-VVACNMBPSA-N. The full InChI is InChI=1S/C36H33BrN4O6.C28H27BrN4O5.C25H28N2O6.C21H23BrN4O4/c37-34-17-25(47-40-34)13-14-33(42)32-16-24(19-41(32)36(44)46-20-22-15-23-7-1-6-12-31(23)38-18-22)39-35(43)45-21-30-28-10-4-2-8-26(28)27-9-3-5-11-29(27)30;29-26-14-22(38-32-26)10-11-25(34)24-13-21(31-27(35)19-6-2-1-3-7-19)16-33(24)28(36)37-17-18-12-20-8-4-5-9-23(20)30-15-18;1-25(2,3)33-24(31)27-13-15(12-21(27)22(28)29)26-23(30)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;22-20-9-16(30-25-20)5-6-19(27)18-8-15(23)11-26(18)21(28)29-12-13-7-14-3-1-2-4-17(14)24-10-13/h1-12,15,18,24-25,30,32H,13-14,16-17,19-21H2,(H,39,43);1-9,12,15,21-22,24H,10-11,13-14,16-17H2,(H,31,35);4-11,15,20-21H,12-14H2,1-3H3,(H,26,30)(H,28,29);1-4,7,10,15-16,18H,5-6,8-9,11-12,23H2/t24-,25-,32+;21-,22-,24+;15-,21+;15-,16-,18+/m1111/s1.

What are the key properties of (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate?

(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate has a molecular weight of 2204.89 g/mol, XLogP of 18.40, 27 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 161419605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).