[4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

C34H46N6O11S — CID 170169094

About [4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

[4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 170169094) has the molecular formula C34H46N6O11S and a molecular weight of 746.84 g/mol. Its IUPAC name is [4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
• PubChem CID: 170169094
• Molecular Formula: C34H46N6O11S
• Molecular Weight: 746.84 g/mol
• Exact Mass: 746.29
• IUPAC Name: [4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
• SMILES: COC(=O)C(Cc1ccc(OC(=O)N2CCCC2)cc1)NC(=O)C1CCCN1S(=O)(=O)c1ccc(OCCCCOCCOCCON=[N+]=[N-])cc1
• InChI: InChI=1S/C34H46N6O11S/c1-46-33(42)30(25-26-8-10-28(11-9-26)51-34(43)39-16-2-3-17-39)36-32(41)31-7-6-18-40(31)52(44,45)29-14-12-27(13-15-29)49-20-5-4-19-47-21-22-48-23-24-50-38-37-35/h8-15,30-31H,2-7,16-25H2,1H3,(H,36,41)
• InChIKey: DXMDIZKYJZNFBO-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 208.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.84
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

The IUPAC name of [4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (CID 170169094) is [4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.

What is the SMILES notation for [4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

The canonical SMILES for [4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is COC(=O)C(Cc1ccc(OC(=O)N2CCCC2)cc1)NC(=O)C1CCCN1S(=O)(=O)c1ccc(OCCCCOCCOCCON=[N+]=[N-])cc1.

What is the InChIKey of [4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

The InChIKey is DXMDIZKYJZNFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O11S/c1-46-33(42)30(25-26-8-10-28(11-9-26)51-34(43)39-16-2-3-17-39)36-32(41)31-7-6-18-40(31)52(44,45)29-14-12-27(13-15-29)49-20-5-4-19-47-21-22-48-23-24-50-38-37-35/h8-15,30-31H,2-7,16-25H2,1H3,(H,36,41).

What are the key properties of [4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

[4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 746.84 g/mol, XLogP of 3.77, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[1-[4-[4-[2-(2-azidooxyethoxy)ethoxy]butoxy]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 170169094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).