2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate

C26H36N8O5 — CID 25022503

About 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate

2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate (PubChem CID 25022503) has the molecular formula C26H36N8O5 and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate.

Molecular Properties

• Compound Name: 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate
• PubChem CID: 25022503
• Molecular Formula: C26H36N8O5
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.28
• IUPAC Name: 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1-c1cccnc1)c1nnnn1CCOC(=O)NCCCCO
• InChI: InChI=1S/C26H36N8O5/c1-26(2,27)24(36)30-22(18-38-17-20-8-3-4-10-21(20)19-9-7-11-28-16-19)23-31-32-33-34(23)13-15-39-25(37)29-12-5-6-14-35/h3-4,7-11,16,22,35H,5-6,12-15,17-18,27H2,1-2H3,(H,29,37)(H,30,36)/t22-/m1/s1
• InChIKey: CDZQCMRLZSUPOR-JOCHJYFZSA-N
• XLogP: 1.35
• TPSA: 179.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate?

The IUPAC name of 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate (CID 25022503) is 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate.

What is the SMILES notation for 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate?

The canonical SMILES for 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1-c1cccnc1)c1nnnn1CCOC(=O)NCCCCO.

What is the InChIKey of 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate?

The InChIKey is CDZQCMRLZSUPOR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H36N8O5/c1-26(2,27)24(36)30-22(18-38-17-20-8-3-4-10-21(20)19-9-7-11-28-16-19)23-31-32-33-34(23)13-15-39-25(37)29-12-5-6-14-35/h3-4,7-11,16,22,35H,5-6,12-15,17-18,27H2,1-2H3,(H,29,37)(H,30,36)/t22-/m1/s1.

What are the key properties of 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate?

2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate has a molecular weight of 540.63 g/mol, XLogP of 1.35, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-pyridin-3-ylphenyl)methoxy]ethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate is sourced from PubChem (CID 25022503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).