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

C106H147Cl2N11O32 — CID 161322910

IUPAC(2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H](CC(=O)c2ccccc2)C[C@H]1C(=O)O.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.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](N)CN1C(=O)OC(C)(C)C.Cl.Cl.NCC(=O)N1C[C@H](CC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C21H28N2O6.C20H26N2O6.C18H23NO5.C15H18N2O4.C14H17NO3.C11H20N2O4.C7H13NO4.2ClH/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;1-18(2,3)24-17(23)19-11-12(9-14(19)16(21)22)10-15(20)13-7-5-4-6-8-13;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;;/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);4-8,12,14H,9-11H2,1-3H3,(H,21,22);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);2*1H/t14-,16-;13-,15-;12-,14-;2*10-,12-;7-,8+;;;/m000001.../s1
InChIKeyHVYGNZVQZWRGPB-HWZSGFLESA-N
MW2158.29 g/mol
LogP11.10
Rot. Bonds28

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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride (PubChem CID 161322910) has the molecular formula C106H147Cl2N11O32 and a molecular weight of 2158.29 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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride
PubChem CID161322910
Molecular FormulaC106H147Cl2N11O32
Molecular Weight2158.29 g/mol
Exact Mass2155.96
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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H](CC(=O)c2ccccc2)C[C@H]1C(=O)O.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.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](N)CN1C(=O)OC(C)(C)C.Cl.Cl.NCC(=O)N1C[C@H](CC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C21H28N2O6.C20H26N2O6.C18H23NO5.C15H18N2O4.C14H17NO3.C11H20N2O4.C7H13NO4.2ClH/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;1-18(2,3)24-17(23)19-11-12(9-14(19)16(21)22)10-15(20)13-7-5-4-6-8-13;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;;/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);4-8,12,14H,9-11H2,1-3H3,(H,21,22);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);2*1H/t14-,16-;13-,15-;12-,14-;2*10-,12-;7-,8+;;;/m000001.../s1
InChIKeyHVYGNZVQZWRGPB-HWZSGFLESA-N
XLogP11.10
TPSA612.52 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002158.29
LogP ≤ 511.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze (2S,4S)-1-(2-aminoacetyl)-4-phenacylpyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride with MolForge

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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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride (CID 161322910) 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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride is CC(C)(C)OC(=O)N1C[C@H](CC(=O)c2ccccc2)C[C@H]1C(=O)O.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.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](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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride?
The InChIKey is HVYGNZVQZWRGPB-HWZSGFLESA-N. The full InChI is InChI=1S/C21H28N2O6.C20H26N2O6.C18H23NO5.C15H18N2O4.C14H17NO3.C11H20N2O4.C7H13NO4.2ClH/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;1-18(2,3)24-17(23)19-11-12(9-14(19)16(21)22)10-15(20)13-7-5-4-6-8-13;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;;/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);4-8,12,14H,9-11H2,1-3H3,(H,21,22);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);2*1H/t14-,16-;13-,15-;12-,14-;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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride has a molecular weight of 2158.29 g/mol, XLogP of 11.10, 28 rotatable bonds, 10 hydrogen bond donors, and 31 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;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;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenacylpyrrolidine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 161322910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).