tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate

C27H43N7O6 — CID 23404369

About tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate (PubChem CID 23404369) has the molecular formula C27H43N7O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate
• PubChem CID: 23404369
• Molecular Formula: C27H43N7O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.33
• IUPAC Name: tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate
• SMILES: CCCCCNC(=O)OCCn1nnnc1C(COCc1ccccc1)NC(=O)C(C)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H43N7O6/c1-7-8-12-15-28-24(36)39-17-16-34-22(31-32-33-34)21(19-38-18-20-13-10-9-11-14-20)29-23(35)27(5,6)30-25(37)40-26(2,3)4/h9-11,13-14,21H,7-8,12,15-19H2,1-6H3,(H,28,36)(H,29,35)(H,30,37)
• InChIKey: BKHUSSDPLFPDOR-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 158.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate (CID 23404369) is tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate is CCCCCNC(=O)OCCn1nnnc1C(COCc1ccccc1)NC(=O)C(C)(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate?

The InChIKey is BKHUSSDPLFPDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N7O6/c1-7-8-12-15-28-24(36)39-17-16-34-22(31-32-33-34)21(19-38-18-20-13-10-9-11-14-20)29-23(35)27(5,6)30-25(37)40-26(2,3)4/h9-11,13-14,21H,7-8,12,15-19H2,1-6H3,(H,28,36)(H,29,35)(H,30,37).

What are the key properties of tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate?

tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate has a molecular weight of 561.68 g/mol, XLogP of 3.27, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 23404369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).