(2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C24H27N5O7 — CID 134260367

About (2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 134260367) has the molecular formula C24H27N5O7 and a molecular weight of 497.51 g/mol. Its IUPAC name is (2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 134260367
• Molecular Formula: C24H27N5O7
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.19
• IUPAC Name: (2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: N[C@@H](Cc1ccc(O)cc1)c1noc(C2[C@H](O)CCN2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)n1
• InChI: InChI=1S/C24H27N5O7/c25-17(11-13-1-5-15(30)6-2-13)21-27-22(36-28-21)20-19(32)9-10-29(20)24(35)26-18(23(33)34)12-14-3-7-16(31)8-4-14/h1-8,17-20,30-32H,9-12,25H2,(H,26,35)(H,33,34)/t17-,18-,19+,20?/m0/s1
• InChIKey: PUFJUYSVTRNIPS-GURQWTFNSA-N
• XLogP: 1.24
• TPSA: 195.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 134260367) is (2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is N[C@@H](Cc1ccc(O)cc1)c1noc(C2[C@H](O)CCN2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is PUFJUYSVTRNIPS-GURQWTFNSA-N. The full InChI is InChI=1S/C24H27N5O7/c25-17(11-13-1-5-15(30)6-2-13)21-27-22(36-28-21)20-19(32)9-10-29(20)24(35)26-18(23(33)34)12-14-3-7-16(31)8-4-14/h1-8,17-20,30-32H,9-12,25H2,(H,26,35)(H,33,34)/t17-,18-,19+,20?/m0/s1.

What are the key properties of (2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 497.51 g/mol, XLogP of 1.24, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R)-2-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 134260367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).