4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C29H31FN4O5 — CID 21042800

About 4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 21042800) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is 4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 21042800
• Molecular Formula: C29H31FN4O5
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.23
• IUPAC Name: 4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)CC1C(=O)NCc1ccccn1
• InChI: InChI=1S/C29H31FN4O5/c1-18-22(11-7-12-25(18)35)27(37)33-23(14-19-8-3-2-4-9-19)26(36)29(39)34-17-20(30)15-24(34)28(38)32-16-21-10-5-6-13-31-21/h2-13,20,23-24,26,35-36H,14-17H2,1H3,(H,32,38)(H,33,37)
• InChIKey: RNPUKZSVUHPOTD-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 21042800) is 4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)CC1C(=O)NCc1ccccn1.

What is the InChIKey of 4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is RNPUKZSVUHPOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O5/c1-18-22(11-7-12-25(18)35)27(37)33-23(14-19-8-3-2-4-9-19)26(36)29(39)34-17-20(30)15-24(34)28(38)32-16-21-10-5-6-13-31-21/h2-13,20,23-24,26,35-36H,14-17H2,1H3,(H,32,38)(H,33,37).

What are the key properties of 4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 534.59 g/mol, XLogP of 2.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 21042800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).