[(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate

C29H52N2O3Sn — CID 155625499

About [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate

[(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate (PubChem CID 155625499) has the molecular formula C29H52N2O3Sn and a molecular weight of 595.46 g/mol. Its IUPAC name is [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate
• PubChem CID: 155625499
• Molecular Formula: C29H52N2O3Sn
• Molecular Weight: 595.46 g/mol
• Exact Mass: 596.30
• IUPAC Name: [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate
• SMILES: CCCC[Sn](/C=C/CNC(=O)/C=C/[C@@H](C)[C@H](OC(=O)C1=NCCC1)C(C)C)(CCCC)CCCC
• InChI: InChI=1S/C17H25N2O3.3C4H9.Sn/c1-5-10-19-15(20)9-8-13(4)16(12(2)3)22-17(21)14-7-6-11-18-14;3*1-3-4-2;/h1,5,8-9,12-13,16H,6-7,10-11H2,2-4H3,(H,19,20);3*1,3-4H2,2H3;/b5-1?,9-8+;;;;/t13-,16-;;;;/m1..../s1
• InChIKey: NXAVNKKMGVPRLM-AZKVJMBUSA-N
• XLogP: 7.04
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.46
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate?

The IUPAC name of [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate (CID 155625499) is [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate.

What is the SMILES notation for [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate?

The canonical SMILES for [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate is CCCC[Sn](/C=C/CNC(=O)/C=C/[C@@H](C)[C@H](OC(=O)C1=NCCC1)C(C)C)(CCCC)CCCC.

What is the InChIKey of [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate?

The InChIKey is NXAVNKKMGVPRLM-AZKVJMBUSA-N. The full InChI is InChI=1S/C17H25N2O3.3C4H9.Sn/c1-5-10-19-15(20)9-8-13(4)16(12(2)3)22-17(21)14-7-6-11-18-14;3*1-3-4-2;/h1,5,8-9,12-13,16H,6-7,10-11H2,2-4H3,(H,19,20);3*1,3-4H2,2H3;/b5-1?,9-8+;;;;/t13-,16-;;;;/m1..../s1.

What are the key properties of [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate?

[(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate has a molecular weight of 595.46 g/mol, XLogP of 7.04, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3R,4R)-2,4-dimethyl-7-oxo-7-[[(E)-3-tributylstannylprop-2-enyl]amino]hept-5-en-3-yl] 3,4-dihydro-2H-pyrrole-5-carboxylate is sourced from PubChem (CID 155625499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).