(3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C28H30FN3O7 — CID 59043716

About (3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043716) has the molecular formula C28H30FN3O7 and a molecular weight of 539.56 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59043716
• Molecular Formula: C28H30FN3O7
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.21
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)c1ccccc1C(=O)c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
• InChI: InChI=1S/C28H30FN3O7/c1-16(2)24(28(39)32-13-5-8-22(32)27(38)30-19(15-33)14-23(34)35)31-26(37)21-7-4-3-6-20(21)25(36)17-9-11-18(29)12-10-17/h3-4,6-7,9-12,15-16,19,22,24H,5,8,13-14H2,1-2H3,(H,30,38)(H,31,37)(H,34,35)/t19-,22-,24-/m0/s1
• InChIKey: JMHYCBUTMWIVML-APTRMMRNSA-N
• XLogP: 1.96
• TPSA: 149.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043716) is (3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)c1ccccc1C(=O)c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is JMHYCBUTMWIVML-APTRMMRNSA-N. The full InChI is InChI=1S/C28H30FN3O7/c1-16(2)24(28(39)32-13-5-8-22(32)27(38)30-19(15-33)14-23(34)35)31-26(37)21-7-4-3-6-20(21)25(36)17-9-11-18(29)12-10-17/h3-4,6-7,9-12,15-16,19,22,24H,5,8,13-14H2,1-2H3,(H,30,38)(H,31,37)(H,34,35)/t19-,22-,24-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 539.56 g/mol, XLogP of 1.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).