(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid

C26H26Cl2N4O4 — CID 122532719

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid (PubChem CID 122532719) has the molecular formula C26H26Cl2N4O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid
• PubChem CID: 122532719
• Molecular Formula: C26H26Cl2N4O4
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.13
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid
• SMILES: CN(C(=O)CCCNc1ccccn1)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
• InChI: InChI=1S/C26H26Cl2N4O4/c1-32(23(33)9-5-15-30-22-8-2-3-14-29-22)18-12-10-17(11-13-18)16-21(26(35)36)31-25(34)24-19(27)6-4-7-20(24)28/h2-4,6-8,10-14,21H,5,9,15-16H2,1H3,(H,29,30)(H,31,34)(H,35,36)/t21-/m0/s1
• InChIKey: YVTSAGWVTQOICP-NRFANRHFSA-N
• XLogP: 4.67
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid (CID 122532719) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid is CN(C(=O)CCCNc1ccccn1)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid?

The InChIKey is YVTSAGWVTQOICP-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4/c1-32(23(33)9-5-15-30-22-8-2-3-14-29-22)18-12-10-17(11-13-18)16-21(26(35)36)31-25(34)24-19(27)6-4-7-20(24)28/h2-4,6-8,10-14,21H,5,9,15-16H2,1H3,(H,29,30)(H,31,34)(H,35,36)/t21-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid?

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid has a molecular weight of 529.42 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 122532719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).