(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

C84H122Cl2N12O20 — CID 160771342

IUPAC(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccc(Cl)cc1)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O.CCOC(=O)[C@H](Cc1ccccc1)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)O.NCCCC[C@H](N[C@@H](CCc1ccc(Cl)cc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.NCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H34ClN3O5.C21H30ClN3O5.C21H31N3O5.C19H27N3O5/c1-2-32-23(31)19(13-10-16-8-11-17(24)12-9-16)26-18(6-3-4-14-25)21(28)27-15-5-7-20(27)22(29)30;22-15-9-6-14(7-10-15)8-11-17(20(27)28)24-16(4-1-2-12-23)19(26)25-13-3-5-18(25)21(29)30;1-2-29-21(28)17(14-15-8-4-3-5-9-15)23-16(10-6-12-22)19(25)24-13-7-11-18(24)20(26)27;20-10-4-8-14(17(23)22-11-5-9-16(22)19(26)27)21-15(18(24)25)12-13-6-2-1-3-7-13/h8-9,11-12,18-20,26H,2-7,10,13-15,25H2,1H3,(H,29,30);6-7,9-10,16-18,24H,1-5,8,11-13,23H2,(H,27,28)(H,29,30);3-5,8-9,16-18,23H,2,6-7,10-14,22H2,1H3,(H,26,27);1-3,6-7,14-16,21H,4-5,8-12,20H2,(H,24,25)(H,26,27)/t18-,19-,20-;2*16-,17-,18-;14-,15-,16-/m0000/s1
InChIKeyRZIYNGWZLNMKLU-DOAQYNGYSA-N
MW1690.87 g/mol
LogP5.64
Rot. Bonds46

About (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 160771342) has the molecular formula C84H122Cl2N12O20 and a molecular weight of 1690.87 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID160771342
Molecular FormulaC84H122Cl2N12O20
Molecular Weight1690.87 g/mol
Exact Mass1688.83
IUPAC Name(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccc(Cl)cc1)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O.CCOC(=O)[C@H](Cc1ccccc1)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)O.NCCCC[C@H](N[C@@H](CCc1ccc(Cl)cc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.NCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H34ClN3O5.C21H30ClN3O5.C21H31N3O5.C19H27N3O5/c1-2-32-23(31)19(13-10-16-8-11-17(24)12-9-16)26-18(6-3-4-14-25)21(28)27-15-5-7-20(27)22(29)30;22-15-9-6-14(7-10-15)8-11-17(20(27)28)24-16(4-1-2-12-23)19(26)25-13-3-5-18(25)21(29)30;1-2-29-21(28)17(14-15-8-4-3-5-9-15)23-16(10-6-12-22)19(25)24-13-7-11-18(24)20(26)27;20-10-4-8-14(17(23)22-11-5-9-16(22)19(26)27)21-15(18(24)25)12-13-6-2-1-3-7-13/h8-9,11-12,18-20,26H,2-7,10,13-15,25H2,1H3,(H,29,30);6-7,9-10,16-18,24H,1-5,8,11-13,23H2,(H,27,28)(H,29,30);3-5,8-9,16-18,23H,2,6-7,10-14,22H2,1H3,(H,26,27);1-3,6-7,14-16,21H,4-5,8-12,20H2,(H,24,25)(H,26,27)/t18-,19-,20-;2*16-,17-,18-;14-,15-,16-/m0000/s1
InChIKeyRZIYNGWZLNMKLU-DOAQYNGYSA-N
XLogP5.64
TPSA509.84 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds46
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001690.87
LogP ≤ 55.64
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]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

1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
CID 91986718
CID 91986718
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-fluorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70876164
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
(2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18597441
(2R)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]-6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 71749825
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate
CID 89202777

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 160771342) is (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)[C@H](CCc1ccc(Cl)cc1)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O.CCOC(=O)[C@H](Cc1ccccc1)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)O.NCCCC[C@H](N[C@@H](CCc1ccc(Cl)cc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.NCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RZIYNGWZLNMKLU-DOAQYNGYSA-N. The full InChI is InChI=1S/C23H34ClN3O5.C21H30ClN3O5.C21H31N3O5.C19H27N3O5/c1-2-32-23(31)19(13-10-16-8-11-17(24)12-9-16)26-18(6-3-4-14-25)21(28)27-15-5-7-20(27)22(29)30;22-15-9-6-14(7-10-15)8-11-17(20(27)28)24-16(4-1-2-12-23)19(26)25-13-3-5-18(25)21(29)30;1-2-29-21(28)17(14-15-8-4-3-5-9-15)23-16(10-6-12-22)19(25)24-13-7-11-18(24)20(26)27;20-10-4-8-14(17(23)22-11-5-9-16(22)19(26)27)21-15(18(24)25)12-13-6-2-1-3-7-13/h8-9,11-12,18-20,26H,2-7,10,13-15,25H2,1H3,(H,29,30);6-7,9-10,16-18,24H,1-5,8,11-13,23H2,(H,27,28)(H,29,30);3-5,8-9,16-18,23H,2,6-7,10-14,22H2,1H3,(H,26,27);1-3,6-7,14-16,21H,4-5,8-12,20H2,(H,24,25)(H,26,27)/t18-,19-,20-;2*16-,17-,18-;14-,15-,16-/m0000/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1690.87 g/mol, XLogP of 5.64, 46 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160771342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).