(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C32H36N4O5 — CID 25104568

About (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 25104568) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 25104568
• Molecular Formula: C32H36N4O5
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.27
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Cc1ccccc1
• InChI: InChI=1S/C32H36N4O5/c33-27(19-24-13-15-25(37)16-14-24)32(41)36-17-7-12-29(36)31(40)35-28(20-23-10-5-2-6-11-23)30(39)34-21-26(38)18-22-8-3-1-4-9-22/h1-6,8-11,13-16,27-29,37H,7,12,17-21,33H2,(H,34,39)(H,35,40)/t27-,28-,29-/m0/s1
• InChIKey: QJZMAKNBVJITMJ-AWCRTANDSA-N
• XLogP: 1.91
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 25104568) is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Cc1ccccc1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is QJZMAKNBVJITMJ-AWCRTANDSA-N. The full InChI is InChI=1S/C32H36N4O5/c33-27(19-24-13-15-25(37)16-14-24)32(41)36-17-7-12-29(36)31(40)35-28(20-23-10-5-2-6-11-23)30(39)34-21-26(38)18-22-8-3-1-4-9-22/h1-6,8-11,13-16,27-29,37H,7,12,17-21,33H2,(H,34,39)(H,35,40)/t27-,28-,29-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 1.91, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25104568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).