(2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride

C108H153Cl2N11O33 — CID 159031875

About (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride

(2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride (PubChem CID 159031875) has the molecular formula C108H153Cl2N11O33 and a molecular weight of 2204.36 g/mol. Its IUPAC name is (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride
• PubChem CID: 159031875
• Molecular Formula: C108H153Cl2N11O33
• Molecular Weight: 2204.36 g/mol
• Exact Mass: 2202.00
• IUPAC Name: (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride
• SMILES: CC(C)(C)OC(=O)NCC(=O)N1C[C@H](CC(=O)c2ccccc2)C[C@H]1C(=O)O.CC(C)(C)OC(=O)NCC(=O)O.CO.COC(=O)[C@@H]1C[C@@H](CC(=O)c2ccccc2)CN1.COC(=O)[C@@H]1C[C@@H](CC(=O)c2ccccc2)CN1C(=O)CNC(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@@H](CC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C.Cl.Cl.NCC(=O)N1C[C@H](CC(=O)c2ccccc2)C[C@H]1C(=O)O
• InChI: InChI=1S/C21H28N2O6.C20H26N2O6.C19H25NO5.C15H18N2O4.C14H17NO3.C11H20N2O4.C7H13NO4.CH4O.2ClH/c1-21(2,3)29-20(27)22-12-18(25)23-13-14(10-16(23)19(26)28-4)11-17(24)15-8-6-5-7-9-15;1-20(2,3)28-19(27)21-11-17(24)22-12-13(9-15(22)18(25)26)10-16(23)14-7-5-4-6-8-14;1-19(2,3)25-18(23)20-12-13(10-15(20)17(22)24-4)11-16(21)14-8-6-5-7-9-14;16-8-14(19)17-9-10(6-12(17)15(20)21)7-13(18)11-4-2-1-3-5-11;1-18-14(17)12-7-10(9-15-12)8-13(16)11-5-3-2-4-6-11;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-7(2,3)12-6(11)8-4-5(9)10;1-2;;/h5-9,14,16H,10-13H2,1-4H3,(H,22,27);4-8,13,15H,9-12H2,1-3H3,(H,21,27)(H,25,26);5-9,13,15H,10-12H2,1-4H3;1-5,10,12H,6-9,16H2,(H,20,21);2-6,10,12,15H,7-9H2,1H3;7-8H,5-6,12H2,1-4H3;4H2,1-3H3,(H,8,11)(H,9,10);2H,1H3;2*1H/t14-,16-;2*13-,15-;2*10-,12-;7-,8+;;;;/m000001..../s1
• InChIKey: BAZQDWBATSNVDU-ITJRCEGWSA-N
• XLogP: 10.79
• TPSA: 621.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2204.36
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride?

The IUPAC name of (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride (CID 159031875) is (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride.

What is the SMILES notation for (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride?

The canonical SMILES for (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride is CC(C)(C)OC(=O)NCC(=O)N1C[C@H](CC(=O)c2ccccc2)C[C@H]1C(=O)O.CC(C)(C)OC(=O)NCC(=O)O.CO.COC(=O)[C@@H]1C[C@@H](CC(=O)c2ccccc2)CN1.COC(=O)[C@@H]1C[C@@H](CC(=O)c2ccccc2)CN1C(=O)CNC(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@@H](CC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C.Cl.Cl.NCC(=O)N1C[C@H](CC(=O)c2ccccc2)C[C@H]1C(=O)O.

What is the InChIKey of (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride?

The InChIKey is BAZQDWBATSNVDU-ITJRCEGWSA-N. The full InChI is InChI=1S/C21H28N2O6.C20H26N2O6.C19H25NO5.C15H18N2O4.C14H17NO3.C11H20N2O4.C7H13NO4.CH4O.2ClH/c1-21(2,3)29-20(27)22-12-18(25)23-13-14(10-16(23)19(26)28-4)11-17(24)15-8-6-5-7-9-15;1-20(2,3)28-19(27)21-11-17(24)22-12-13(9-15(22)18(25)26)10-16(23)14-7-5-4-6-8-14;1-19(2,3)25-18(23)20-12-13(10-15(20)17(22)24-4)11-16(21)14-8-6-5-7-9-14;16-8-14(19)17-9-10(6-12(17)15(20)21)7-13(18)11-4-2-1-3-5-11;1-18-14(17)12-7-10(9-15-12)8-13(16)11-5-3-2-4-6-11;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-7(2,3)12-6(11)8-4-5(9)10;1-2;;/h5-9,14,16H,10-13H2,1-4H3,(H,22,27);4-8,13,15H,9-12H2,1-3H3,(H,21,27)(H,25,26);5-9,13,15H,10-12H2,1-4H3;1-5,10,12H,6-9,16H2,(H,20,21);2-6,10,12,15H,7-9H2,1H3;7-8H,5-6,12H2,1-4H3;4H2,1-3H3,(H,8,11)(H,9,10);2H,1H3;2*1H/t14-,16-;2*13-,15-;2*10-,12-;7-,8+;;;;/m000001..../s1.

What are the key properties of (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride?

(2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride has a molecular weight of 2204.36 g/mol, XLogP of 10.79, 28 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-phenacylpyrrolidine-1,2-dicarboxylate;methanol;methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-phenacylpyrrolidine-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 159031875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).