2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid

C28H45ClN4O4 — CID 171833194

About 2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid

2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid (PubChem CID 171833194) has the molecular formula C28H45ClN4O4 and a molecular weight of 537.15 g/mol. Its IUPAC name is 2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid
• PubChem CID: 171833194
• Molecular Formula: C28H45ClN4O4
• Molecular Weight: 537.15 g/mol
• Exact Mass: 536.31
• IUPAC Name: 2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid
• SMILES: CCc1ccc(CCCCOCCC(NC(=O)C2(N/C(Cl)=C\C(C)C(C)CC)CC2)C(=O)O)nc1NC
• InChI: InChI=1S/C28H45ClN4O4/c1-6-19(3)20(4)18-24(29)33-28(14-15-28)27(36)32-23(26(34)35)13-17-37-16-9-8-10-22-12-11-21(7-2)25(30-5)31-22/h11-12,18-20,23,33H,6-10,13-17H2,1-5H3,(H,30,31)(H,32,36)(H,34,35)/b24-18-
• InChIKey: XJHYTDFCLGWTRS-MOHJPFBDSA-N
• XLogP: 4.87
• TPSA: 112.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.15
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid?

The IUPAC name of 2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid (CID 171833194) is 2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid.

What is the SMILES notation for 2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid?

The canonical SMILES for 2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid is CCc1ccc(CCCCOCCC(NC(=O)C2(N/C(Cl)=C\C(C)C(C)CC)CC2)C(=O)O)nc1NC.

What is the InChIKey of 2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid?

The InChIKey is XJHYTDFCLGWTRS-MOHJPFBDSA-N. The full InChI is InChI=1S/C28H45ClN4O4/c1-6-19(3)20(4)18-24(29)33-28(14-15-28)27(36)32-23(26(34)35)13-17-37-16-9-8-10-22-12-11-21(7-2)25(30-5)31-22/h11-12,18-20,23,33H,6-10,13-17H2,1-5H3,(H,30,31)(H,32,36)(H,34,35)/b24-18-.

What are the key properties of 2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid?

2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid has a molecular weight of 537.15 g/mol, XLogP of 4.87, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[(E)-1-chloro-3,4-dimethylhex-1-enyl]amino]cyclopropanecarbonyl]amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]butanoic acid is sourced from PubChem (CID 171833194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).