(2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C28H31ClN4O4 — CID 24864727

About (2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 24864727) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• PubChem CID: 24864727
• Molecular Formula: C28H31ClN4O4
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.20
• IUPAC Name: (2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• SMILES: CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(N4CCCC4)cc3Cl)C(=O)O)cc2)n1
• InChI: InChI=1S/C28H31ClN4O4/c1-30-26-6-4-5-20(31-26)13-16-37-22-10-7-19(8-11-22)17-25(28(35)36)32-27(34)23-12-9-21(18-24(23)29)33-14-2-3-15-33/h4-12,18,25H,2-3,13-17H2,1H3,(H,30,31)(H,32,34)(H,35,36)/t25-/m0/s1
• InChIKey: PHLRSQSSSYQQKX-VWLOTQADSA-N
• XLogP: 4.42
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 24864727) is (2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(N4CCCC4)cc3Cl)C(=O)O)cc2)n1.

What is the InChIKey of (2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The InChIKey is PHLRSQSSSYQQKX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-30-26-6-4-5-20(31-26)13-16-37-22-10-7-19(8-11-22)17-25(28(35)36)32-27(34)23-12-9-21(18-24(23)29)33-14-2-3-15-33/h4-12,18,25H,2-3,13-17H2,1H3,(H,30,31)(H,32,34)(H,35,36)/t25-/m0/s1.

What are the key properties of (2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

(2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 523.03 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 24864727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).