2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid

C29H35N7O5 — CID 69297627

About 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid

2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid (PubChem CID 69297627) has the molecular formula C29H35N7O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid.

Molecular Properties

• Compound Name: 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid
• PubChem CID: 69297627
• Molecular Formula: C29H35N7O5
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.27
• IUPAC Name: 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid
• SMILES: CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)NC(CC(C#N)(CC)CC)(C(=O)O)C(=O)O
• InChI: InChI=1S/C29H35N7O5/c1-4-7-16-36(27(41)31-29(25(37)38,26(39)40)18-28(5-2,6-3)19-30)17-20-12-14-21(15-13-20)22-10-8-9-11-23(22)24-32-34-35-33-24/h8-15H,4-7,16-18H2,1-3H3,(H,31,41)(H,37,38)(H,39,40)(H,32,33,34,35)
• InChIKey: JWKFBPHGZLIHOA-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 185.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid?

The IUPAC name of 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid (CID 69297627) is 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid.

What is the SMILES notation for 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid?

The canonical SMILES for 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)NC(CC(C#N)(CC)CC)(C(=O)O)C(=O)O.

What is the InChIKey of 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid?

The InChIKey is JWKFBPHGZLIHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O5/c1-4-7-16-36(27(41)31-29(25(37)38,26(39)40)18-28(5-2,6-3)19-30)17-20-12-14-21(15-13-20)22-10-8-9-11-23(22)24-32-34-35-33-24/h8-15H,4-7,16-18H2,1-3H3,(H,31,41)(H,37,38)(H,39,40)(H,32,33,34,35).

What are the key properties of 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid?

2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid has a molecular weight of 561.64 g/mol, XLogP of 4.47, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid is sourced from PubChem (CID 69297627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).