3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid

C118H148N16O22 — CID 159166550

About 3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid

3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid (PubChem CID 159166550) has the molecular formula C118H148N16O22 and a molecular weight of 2142.57 g/mol. Its IUPAC name is 3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 159166550
• Molecular Formula: C118H148N16O22
• Molecular Weight: 2142.57 g/mol
• Exact Mass: 2141.10
• IUPAC Name: 3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid
• SMILES: C=C(NC(CC(=O)NC(Cc1ccccc1)C(=O)O)Cc1ccc(O)cc1)C1CCCN1C(=O)C1CCCN1.C=C(O)C1CCCN1C(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CC(N)Cc1ccc(O)cc1.NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(=O)O)Cc1ccc(O)cc1.O=C(CC(Cc1ccc(O)cc1)NC(=O)C1CCCN1)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/2C30H38N4O5.2C29H36N4O6/c1-20(35)26-9-5-15-33(26)30(39)27-10-6-16-34(27)29(38)25(18-21-7-3-2-4-8-21)32-28(37)19-23(31)17-22-11-13-24(36)14-12-22;1-20(27-10-6-16-34(27)29(37)25-9-5-15-31-25)32-23(17-22-11-13-24(35)14-12-22)19-28(36)33-26(30(38)39)18-21-7-3-2-4-8-21;30-23(17-19-6-2-1-3-7-19)28(38)33-15-5-9-25(33)29(39)32-14-4-8-24(32)27(37)31-21(18-26(35)36)16-20-10-12-22(34)13-11-20;34-22-12-10-20(11-13-22)16-21(31-27(36)23-8-4-14-30-23)18-26(35)32-24(17-19-6-2-1-3-7-19)28(37)33-15-5-9-25(33)29(38)39/h2-4,7-8,11-14,23,25-27,35-36H,1,5-6,9-10,15-19,31H2,(H,32,37);2-4,7-8,11-14,23,25-27,31-32,35H,1,5-6,9-10,15-19H2,(H,33,36)(H,38,39);1-3,6-7,10-13,21,23-25,34H,4-5,8-9,14-18,30H2,(H,31,37)(H,35,36);1-3,6-7,10-13,21,23-25,30,34H,4-5,8-9,14-18H2,(H,31,36)(H,32,35)(H,38,39)
• InChIKey: KLDIVMBJXFSOPU-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 568.54 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2142.57
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid (CID 159166550) is 3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid is C=C(NC(CC(=O)NC(Cc1ccccc1)C(=O)O)Cc1ccc(O)cc1)C1CCCN1C(=O)C1CCCN1.C=C(O)C1CCCN1C(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CC(N)Cc1ccc(O)cc1.NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(=O)O)Cc1ccc(O)cc1.O=C(CC(Cc1ccc(O)cc1)NC(=O)C1CCCN1)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is KLDIVMBJXFSOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H38N4O5.2C29H36N4O6/c1-20(35)26-9-5-15-33(26)30(39)27-10-6-16-34(27)29(38)25(18-21-7-3-2-4-8-21)32-28(37)19-23(31)17-22-11-13-24(36)14-12-22;1-20(27-10-6-16-34(27)29(37)25-9-5-15-31-25)32-23(17-22-11-13-24(35)14-12-22)19-28(36)33-26(30(38)39)18-21-7-3-2-4-8-21;30-23(17-19-6-2-1-3-7-19)28(38)33-15-5-9-25(33)29(39)32-14-4-8-24(32)27(37)31-21(18-26(35)36)16-20-10-12-22(34)13-11-20;34-22-12-10-20(11-13-22)16-21(31-27(36)23-8-4-14-30-23)18-26(35)32-24(17-19-6-2-1-3-7-19)28(37)33-15-5-9-25(33)29(38)39/h2-4,7-8,11-14,23,25-27,35-36H,1,5-6,9-10,15-19,31H2,(H,32,37);2-4,7-8,11-14,23,25-27,31-32,35H,1,5-6,9-10,15-19H2,(H,33,36)(H,38,39);1-3,6-7,10-13,21,23-25,34H,4-5,8-9,14-18,30H2,(H,31,37)(H,35,36);1-3,6-7,10-13,21,23-25,30,34H,4-5,8-9,14-18H2,(H,31,36)(H,32,35)(H,38,39).

What are the key properties of 3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid?

3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 2142.57 g/mol, XLogP of 7.60, 43 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 159166550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).