(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid

C82H116N8O20 — CID 158306884

IUPAC(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCN([C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](CCc1ccccc1)C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N(CC)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(C)[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C22H32N2O5.C21H30N2O5.C20H28N2O5.C19H26N2O5/c1-4-23(16(3)20(25)24-15-9-12-18(24)21(26)27)19(22(28)29-5-2)14-13-17-10-7-6-8-11-17;1-4-28-21(27)18(13-12-16-9-6-5-7-10-16)22(3)15(2)19(24)23-14-8-11-17(23)20(25)26;1-3-21(14(2)18(23)22-13-7-10-16(22)19(24)25)17(20(26)27)12-11-15-8-5-4-6-9-15;1-13(17(22)21-12-6-9-16(21)19(25)26)20(2)15(18(23)24)11-10-14-7-4-3-5-8-14/h6-8,10-11,16,18-19H,4-5,9,12-15H2,1-3H3,(H,26,27);5-7,9-10,15,17-18H,4,8,11-14H2,1-3H3,(H,25,26);4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3,(H,24,25)(H,26,27);3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,23,24)(H,25,26)/t16-,18-,19-;15-,17-,18-;14-,16-,17-;13-,15-,16-/m0000/s1
InChIKeyGNENPEMTLVMUHT-ZZFPHSJVSA-N
MW1533.87 g/mol
LogP7.61
Rot. Bonds36

About (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 158306884) has the molecular formula C82H116N8O20 and a molecular weight of 1533.87 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID158306884
Molecular FormulaC82H116N8O20
Molecular Weight1533.87 g/mol
Exact Mass1532.83
IUPAC Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCN([C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](CCc1ccccc1)C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N(CC)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(C)[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C22H32N2O5.C21H30N2O5.C20H28N2O5.C19H26N2O5/c1-4-23(16(3)20(25)24-15-9-12-18(24)21(26)27)19(22(28)29-5-2)14-13-17-10-7-6-8-11-17;1-4-28-21(27)18(13-12-16-9-6-5-7-10-16)22(3)15(2)19(24)23-14-8-11-17(23)20(25)26;1-3-21(14(2)18(23)22-13-7-10-16(22)19(24)25)17(20(26)27)12-11-15-8-5-4-6-9-15;1-13(17(22)21-12-6-9-16(21)19(25)26)20(2)15(18(23)24)11-10-14-7-4-3-5-8-14/h6-8,10-11,16,18-19H,4-5,9,12-15H2,1-3H3,(H,26,27);5-7,9-10,15,17-18H,4,8,11-14H2,1-3H3,(H,25,26);4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3,(H,24,25)(H,26,27);3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,23,24)(H,25,26)/t16-,18-,19-;15-,17-,18-;14-,16-,17-;13-,15-,16-/m0000/s1
InChIKeyGNENPEMTLVMUHT-ZZFPHSJVSA-N
XLogP7.61
TPSA370.60 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001533.87
LogP ≤ 57.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 172866441
(2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 14537401
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 5388961
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722
(E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid
CID 70045946
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54428617
2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 58948202
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;piperazine-2,3-dione
CID 70097361

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid (CID 158306884) is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid is CCN([C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](CCc1ccccc1)C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N(CC)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(C)[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GNENPEMTLVMUHT-ZZFPHSJVSA-N. The full InChI is InChI=1S/C22H32N2O5.C21H30N2O5.C20H28N2O5.C19H26N2O5/c1-4-23(16(3)20(25)24-15-9-12-18(24)21(26)27)19(22(28)29-5-2)14-13-17-10-7-6-8-11-17;1-4-28-21(27)18(13-12-16-9-6-5-7-10-16)22(3)15(2)19(24)23-14-8-11-17(23)20(25)26;1-3-21(14(2)18(23)22-13-7-10-16(22)19(24)25)17(20(26)27)12-11-15-8-5-4-6-9-15;1-13(17(22)21-12-6-9-16(21)19(25)26)20(2)15(18(23)24)11-10-14-7-4-3-5-8-14/h6-8,10-11,16,18-19H,4-5,9,12-15H2,1-3H3,(H,26,27);5-7,9-10,15,17-18H,4,8,11-14H2,1-3H3,(H,25,26);4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3,(H,24,25)(H,26,27);3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,23,24)(H,25,26)/t16-,18-,19-;15-,17-,18-;14-,16-,17-;13-,15-,16-/m0000/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1533.87 g/mol, XLogP of 7.61, 36 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158306884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).