2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid

C30H31N7O4 — CID 139683889

About 2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid

2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 139683889) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 139683889
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid
• SMILES: CCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)Cc2ccccn2)cc1
• InChI: InChI=1S/C30H31N7O4/c1-2-8-26(38)37-28(33-34-35-37)25-11-4-3-10-24(25)22-14-12-21(13-15-22)20-32-30(29(40)41)16-7-18-36(30)27(39)19-23-9-5-6-17-31-23/h3-6,9-15,17,32H,2,7-8,16,18-20H2,1H3,(H,40,41)
• InChIKey: LJZAPKXQAAXIRI-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 143.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid (CID 139683889) is 2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid is CCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)Cc2ccccn2)cc1.

What is the InChIKey of 2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid?

The InChIKey is LJZAPKXQAAXIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-2-8-26(38)37-28(33-34-35-37)25-11-4-3-10-24(25)22-14-12-21(13-15-22)20-32-30(29(40)41)16-7-18-36(30)27(39)19-23-9-5-6-17-31-23/h3-6,9-15,17,32H,2,7-8,16,18-20H2,1H3,(H,40,41).

What are the key properties of 2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid?

2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 553.62 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139683889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).