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

C29H31FN4O5 — CID 71209568

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

(2S,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 71209568) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 71209568
• Molecular Formula: C29H31FN4O5
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.23
• IUPAC Name: (2S,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](F)C[C@H]1C(=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)/t20-,23-,24-,26-/m0/s1
• InChIKey: RNPUKZSVUHPOTD-VIRINCGLSA-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 (2S,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 71209568) is (2S,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)NCc1ccccn1.

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

The InChIKey is RNPUKZSVUHPOTD-VIRINCGLSA-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)/t20-,23-,24-,26-/m0/s1.

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

(2S,4S)-4-fluoro-1-[(2S,3S)-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 (2S,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71209568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).