(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C28H34N4O6 — CID 24875551

About (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 24875551) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 24875551
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C28H34N4O6/c33-20-12-10-19(11-13-20)17-23(28(37)38)31-26(35)24-9-5-15-32(24)27(36)22(16-18-6-2-1-3-7-18)30-25(34)21-8-4-14-29-21/h1-3,6-7,10-13,21-24,29,33H,4-5,8-9,14-17H2,(H,30,34)(H,31,35)(H,37,38)/t21-,22-,23-,24-/m0/s1
• InChIKey: WIURMQUNVLEWFE-ZJZGAYNASA-N
• XLogP: 0.97
• TPSA: 148.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 24875551) is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1.

What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is WIURMQUNVLEWFE-ZJZGAYNASA-N. The full InChI is InChI=1S/C28H34N4O6/c33-20-12-10-19(11-13-20)17-23(28(37)38)31-26(35)24-9-5-15-32(24)27(36)22(16-18-6-2-1-3-7-18)30-25(34)21-8-4-14-29-21/h1-3,6-7,10-13,21-24,29,33H,4-5,8-9,14-17H2,(H,30,34)(H,31,35)(H,37,38)/t21-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 522.60 g/mol, XLogP of 0.97, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 24875551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).