2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid

C29H32N6O5 — CID 59897155

About 2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid

2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid (PubChem CID 59897155) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is 2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid
• PubChem CID: 59897155
• Molecular Formula: C29H32N6O5
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCCCCc2ccccc2)cc1C1=NNNN1
• InChI: InChI=1S/C29H32N6O5/c36-26(37)19-40-25-15-14-21(17-23(25)27-32-34-35-33-27)18-24(31-28(38)22-12-5-2-6-13-22)29(39)30-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,24,34-35H,7-8,11,16,18-19H2,(H,30,39)(H,31,38)(H,32,33)(H,36,37)/t24-/m0/s1
• InChIKey: CHHFZLJDOTUKTM-DEOSSOPVSA-N
• XLogP: 1.90
• TPSA: 153.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	6
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-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid?

The IUPAC name of 2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid (CID 59897155) is 2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid is O=C(O)COc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCCCCc2ccccc2)cc1C1=NNNN1.

What is the InChIKey of 2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid?

The InChIKey is CHHFZLJDOTUKTM-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N6O5/c36-26(37)19-40-25-15-14-21(17-23(25)27-32-34-35-33-27)18-24(31-28(38)22-12-5-2-6-13-22)29(39)30-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,24,34-35H,7-8,11,16,18-19H2,(H,30,39)(H,31,38)(H,32,33)(H,36,37)/t24-/m0/s1.

What are the key properties of 2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid?

2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid has a molecular weight of 544.61 g/mol, XLogP of 1.90, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid is sourced from PubChem (CID 59897155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).