(E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate

C29H40ClN3O9 — CID 18981888

About (E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate

(E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate (PubChem CID 18981888) has the molecular formula C29H40ClN3O9 and a molecular weight of 610.10 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate
• PubChem CID: 18981888
• Molecular Formula: C29H40ClN3O9
• Molecular Weight: 610.10 g/mol
• Exact Mass: 609.25
• IUPAC Name: (E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate
• SMILES: CCOC(=O)CCCCN1C2CCCC1CC(NC(=O)c1cc(Cl)c(NC(C)=O)cc1OC)C2.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C25H36ClN3O5.C4H4O4/c1-4-34-24(31)10-5-6-11-29-18-8-7-9-19(29)13-17(12-18)28-25(32)20-14-21(26)22(27-16(2)30)15-23(20)33-3;5-3(6)1-2-4(7)8/h14-15,17-19H,4-13H2,1-3H3,(H,27,30)(H,28,32);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: VXAYRQJJDGVEQB-WLHGVMLRSA-N
• XLogP: 3.87
• TPSA: 171.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.10
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate?

The IUPAC name of (E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate (CID 18981888) is (E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate.

What is the SMILES notation for (E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate?

The canonical SMILES for (E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate is CCOC(=O)CCCCN1C2CCCC1CC(NC(=O)c1cc(Cl)c(NC(C)=O)cc1OC)C2.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate?

The InChIKey is VXAYRQJJDGVEQB-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H36ClN3O5.C4H4O4/c1-4-34-24(31)10-5-6-11-29-18-8-7-9-19(29)13-17(12-18)28-25(32)20-14-21(26)22(27-16(2)30)15-23(20)33-3;5-3(6)1-2-4(7)8/h14-15,17-19H,4-13H2,1-3H3,(H,27,30)(H,28,32);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate?

(E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate has a molecular weight of 610.10 g/mol, XLogP of 3.87, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate is sourced from PubChem (CID 18981888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).