(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid

C25H30Cl2N4O4 — CID 122533217

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid (PubChem CID 122533217) has the molecular formula C25H30Cl2N4O4 and a molecular weight of 521.45 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid
• PubChem CID: 122533217
• Molecular Formula: C25H30Cl2N4O4
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.16
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid
• SMILES: O=C(CCCNc1ccccn1)NC1CCC(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)CC1
• InChI: InChI=1S/C25H30Cl2N4O4/c26-18-5-3-6-19(27)23(18)24(33)31-20(25(34)35)15-16-9-11-17(12-10-16)30-22(32)8-4-14-29-21-7-1-2-13-28-21/h1-3,5-7,13,16-17,20H,4,8-12,14-15H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t16?,17?,20-/m0/s1
• InChIKey: LSZBYLBQLHSPMY-UHYCVJNDSA-N
• XLogP: 4.53
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
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-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid (CID 122533217) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid is O=C(CCCNc1ccccn1)NC1CCC(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-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid?

The InChIKey is LSZBYLBQLHSPMY-UHYCVJNDSA-N. The full InChI is InChI=1S/C25H30Cl2N4O4/c26-18-5-3-6-19(27)23(18)24(33)31-20(25(34)35)15-16-9-11-17(12-10-16)30-22(32)8-4-14-29-21-7-1-2-13-28-21/h1-3,5-7,13,16-17,20H,4,8-12,14-15H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t16?,17?,20-/m0/s1.

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid has a molecular weight of 521.45 g/mol, XLogP of 4.53, 11 rotatable bonds, 4 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-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid is sourced from PubChem (CID 122533217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).