(2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide

C28H37N3O6 — CID 58805326

About (2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide (PubChem CID 58805326) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide
• PubChem CID: 58805326
• Molecular Formula: C28H37N3O6
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.27
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide
• SMILES: CCCCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
• InChI: InChI=1S/C28H37N3O6/c1-3-4-8-14-29-27(36)23-16-20(32)17-31(23)28(37)25(34)22(15-19-10-6-5-7-11-19)30-26(35)21-12-9-13-24(33)18(21)2/h5-7,9-13,20,22-23,25,32-34H,3-4,8,14-17H2,1-2H3,(H,29,36)(H,30,35)/t20-,22+,23+,25+/m1/s1
• InChIKey: UPSRHAWLRIIOBL-GIQJJWITSA-N
• XLogP: 1.67
• TPSA: 139.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide (CID 58805326) is (2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide is CCCCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide?

The InChIKey is UPSRHAWLRIIOBL-GIQJJWITSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-3-4-8-14-29-27(36)23-16-20(32)17-31(23)28(37)25(34)22(15-19-10-6-5-7-11-19)30-26(35)21-12-9-13-24(33)18(21)2/h5-7,9-13,20,22-23,25,32-34H,3-4,8,14-17H2,1-2H3,(H,29,36)(H,30,35)/t20-,22+,23+,25+/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 1.67, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58805326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).