tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate

C38H43N5O5 — CID 59324888

About tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate

tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate (PubChem CID 59324888) has the molecular formula C38H43N5O5 and a molecular weight of 649.79 g/mol. Its IUPAC name is tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate
• PubChem CID: 59324888
• Molecular Formula: C38H43N5O5
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.33
• IUPAC Name: tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate
• SMILES: CC(=O)NCCC(=O)Nc1ccccc1-n1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C38H43N5O5/c1-27(44)39-21-19-34(45)40-32-17-11-12-18-33(32)43-22-20-31(35(43)29-15-9-6-10-16-29)36(46)42-24-23-41(37(47)48-38(2,3)4)26-30(42)25-28-13-7-5-8-14-28/h5-18,20,22,30H,19,21,23-26H2,1-4H3,(H,39,44)(H,40,45)/t30-/m1/s1
• InChIKey: BVWUBOXWTAMXDB-SSEXGKCCSA-N
• XLogP: 5.91
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate (CID 59324888) is tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate is CC(=O)NCCC(=O)Nc1ccccc1-n1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)c1-c1ccccc1.

What is the InChIKey of tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate?

The InChIKey is BVWUBOXWTAMXDB-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H43N5O5/c1-27(44)39-21-19-34(45)40-32-17-11-12-18-33(32)43-22-20-31(35(43)29-15-9-6-10-16-29)36(46)42-24-23-41(37(47)48-38(2,3)4)26-30(42)25-28-13-7-5-8-14-28/h5-18,20,22,30H,19,21,23-26H2,1-4H3,(H,39,44)(H,40,45)/t30-/m1/s1.

What are the key properties of tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate?

tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate has a molecular weight of 649.79 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate is sourced from PubChem (CID 59324888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).