1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid

C28H35N3O4 — CID 68700021

About 1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid

1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 68700021) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 68700021
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: 1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: C=CCN1C[C@@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCCC3C(=O)O)c2)C[C@H]1C
• InChI: InChI=1S/C28H35N3O4/c1-4-13-29-17-20(3)31(18-19(29)2)26(22-9-6-11-24(32)16-22)21-8-5-10-23(15-21)27(33)30-14-7-12-25(30)28(34)35/h4-6,8-11,15-16,19-20,25-26,32H,1,7,12-14,17-18H2,2-3H3,(H,34,35)/t19-,20-,25?,26?/m1/s1
• InChIKey: XPSUMAWHLUAWSA-WSQGFLFRSA-N
• XLogP: 3.75
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 68700021) is 1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid is C=CCN1C[C@@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCCC3C(=O)O)c2)C[C@H]1C.

What is the InChIKey of 1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is XPSUMAWHLUAWSA-WSQGFLFRSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-4-13-29-17-20(3)31(18-19(29)2)26(22-9-6-11-24(32)16-22)21-8-5-10-23(15-21)27(33)30-14-7-12-25(30)28(34)35/h4-6,8-11,15-16,19-20,25-26,32H,1,7,12-14,17-18H2,2-3H3,(H,34,35)/t19-,20-,25?,26?/m1/s1.

What are the key properties of 1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid?

1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 477.61 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68700021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).