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

C31H35N5O5 — CID 75023387

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

1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 75023387) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 75023387
• Molecular Formula: C31H35N5O5
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.26
• IUPAC Name: 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)c1ccccc1
• InChI: InChI=1S/C31H35N5O5/c32-24(18-21-13-15-23(37)16-14-21)31(41)36-17-7-12-26(36)30(40)34-25(19-20-8-3-1-4-9-20)29(39)35-27(28(33)38)22-10-5-2-6-11-22/h1-6,8-11,13-16,24-27,37H,7,12,17-19,32H2,(H2,33,38)(H,34,40)(H,35,39)
• InChIKey: UUUCKSPURQXDKV-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 167.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 75023387) is 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)c1ccccc1.

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

The InChIKey is UUUCKSPURQXDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c32-24(18-21-13-15-23(37)16-14-21)31(41)36-17-7-12-26(36)30(40)34-25(19-20-8-3-1-4-9-20)29(39)35-27(28(33)38)22-10-5-2-6-11-22/h1-6,8-11,13-16,24-27,37H,7,12,17-19,32H2,(H2,33,38)(H,34,40)(H,35,39).

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

1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 557.65 g/mol, XLogP of 1.32, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75023387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).