(2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

C23H31N3O7 — CID 169180809

About (2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 169180809) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 169180809
• Molecular Formula: C23H31N3O7
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.22
• IUPAC Name: (2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)[C@H](NC(=O)C1OC1C(=O)NCCc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C23H31N3O7/c1-3-13(2)17(22(30)26-12-4-5-16(26)23(31)32)25-21(29)19-18(33-19)20(28)24-11-10-14-6-8-15(27)9-7-14/h6-9,13,16-19,27H,3-5,10-12H2,1-2H3,(H,24,28)(H,25,29)(H,31,32)/t13?,16-,17+,18?,19?/m1/s1
• InChIKey: MQQINAHXAYMGRA-XXUIAJPPSA-N
• XLogP: 0.42
• TPSA: 148.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 169180809) is (2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CCC(C)[C@H](NC(=O)C1OC1C(=O)NCCc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)O.

What is the InChIKey of (2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is MQQINAHXAYMGRA-XXUIAJPPSA-N. The full InChI is InChI=1S/C23H31N3O7/c1-3-13(2)17(22(30)26-12-4-5-16(26)23(31)32)25-21(29)19-18(33-19)20(28)24-11-10-14-6-8-15(27)9-7-14/h6-9,13,16-19,27H,3-5,10-12H2,1-2H3,(H,24,28)(H,25,29)(H,31,32)/t13?,16-,17+,18?,19?/m1/s1.

What are the key properties of (2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 461.52 g/mol, XLogP of 0.42, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169180809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).