1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C39H41N7O5 — CID 78042890

About 1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 78042890) has the molecular formula C39H41N7O5 and a molecular weight of 687.80 g/mol. Its IUPAC name is 1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 78042890
• Molecular Formula: C39H41N7O5
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.32
• IUPAC Name: 1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: Cn1cccc1CC(=O)N1CCCC1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)C4CCCN4C(=O)Cc4cccn4C)cc3)o2)cc1
• InChI: InChI=1S/C39H41N7O5/c1-43-19-3-7-30(43)23-35(47)45-21-5-9-32(45)37(49)41-28-15-11-26(12-16-28)34-25-40-39(51-34)27-13-17-29(18-14-27)42-38(50)33-10-6-22-46(33)36(48)24-31-8-4-20-44(31)2/h3-4,7-8,11-20,25,32-33H,5-6,9-10,21-24H2,1-2H3,(H,41,49)(H,42,50)
• InChIKey: GIAXRXZLRHTRIW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 78042890) is 1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is Cn1cccc1CC(=O)N1CCCC1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)C4CCCN4C(=O)Cc4cccn4C)cc3)o2)cc1.

What is the InChIKey of 1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is GIAXRXZLRHTRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O5/c1-43-19-3-7-30(43)23-35(47)45-21-5-9-32(45)37(49)41-28-15-11-26(12-16-28)34-25-40-39(51-34)27-13-17-29(18-14-27)42-38(50)33-10-6-22-46(33)36(48)24-31-8-4-20-44(31)2/h3-4,7-8,11-20,25,32-33H,5-6,9-10,21-24H2,1-2H3,(H,41,49)(H,42,50).

What are the key properties of 1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 687.80 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 78042890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).