2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid

C33H40N6O3 — CID 91826512

About 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid

2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid (PubChem CID 91826512) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid
• PubChem CID: 91826512
• Molecular Formula: C33H40N6O3
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.32
• IUPAC Name: 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid
• SMILES: O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1
• InChI: InChI=1S/C33H40N6O3/c40-32(41)26-39-35-33(34-36-39)30-14-10-28(11-15-30)25-38(22-18-27-8-2-1-3-9-27)21-6-7-23-42-31-16-12-29(13-17-31)24-37-19-4-5-20-37/h1-3,8-17H,4-7,18-26H2,(H,40,41)
• InChIKey: XERATECPNBWJFP-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid?

The IUPAC name of 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid (CID 91826512) is 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid?

The canonical SMILES for 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1.

What is the InChIKey of 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid?

The InChIKey is XERATECPNBWJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c40-32(41)26-39-35-33(34-36-39)30-14-10-28(11-15-30)25-38(22-18-27-8-2-1-3-9-27)21-6-7-23-42-31-16-12-29(13-17-31)24-37-19-4-5-20-37/h1-3,8-17H,4-7,18-26H2,(H,40,41).

What are the key properties of 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid?

2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid has a molecular weight of 568.72 g/mol, XLogP of 4.92, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 91826512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).