tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate

C40H48N4O4 — CID 143526879

About tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate

tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate (PubChem CID 143526879) has the molecular formula C40H48N4O4 and a molecular weight of 648.85 g/mol. Its IUPAC name is tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
• PubChem CID: 143526879
• Molecular Formula: C40H48N4O4
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.37
• IUPAC Name: tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
• SMILES: CCCCCC1OC1Nc1ccccc1-n1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2Cc2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C40H48N4O4/c1-5-6-9-22-35-37(47-35)41-33-20-14-15-21-34(33)44-24-23-32(36(44)30-18-12-8-13-19-30)38(45)43-26-25-42(39(46)48-40(2,3)4)28-31(43)27-29-16-10-7-11-17-29/h7-8,10-21,23-24,31,35,37,41H,5-6,9,22,25-28H2,1-4H3
• InChIKey: RSBDEBITXBYQTR-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 79.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate (CID 143526879) is tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate is CCCCCC1OC1Nc1ccccc1-n1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2Cc2ccccc2)c1-c1ccccc1.

What is the InChIKey of tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate?

The InChIKey is RSBDEBITXBYQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O4/c1-5-6-9-22-35-37(47-35)41-33-20-14-15-21-34(33)44-24-23-32(36(44)30-18-12-8-13-19-30)38(45)43-26-25-42(39(46)48-40(2,3)4)28-31(43)27-29-16-10-7-11-17-29/h7-8,10-21,23-24,31,35,37,41H,5-6,9,22,25-28H2,1-4H3.

What are the key properties of tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate?

tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 648.85 g/mol, XLogP of 8.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 143526879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).