tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate

C27H29N7O5 — CID 70092372

About tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate

tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 70092372) has the molecular formula C27H29N7O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
• PubChem CID: 70092372
• Molecular Formula: C27H29N7O5
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.22
• IUPAC Name: tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(-c2ccc(-n3ccnc3)cc2)n1
• InChI: InChI=1S/C27H29N7O5/c1-27(2,3)39-24(36)15-22(29-26(37)38-17-19-7-5-4-6-8-19)23(35)16-34-31-25(30-32-34)20-9-11-21(12-10-20)33-14-13-28-18-33/h4-14,18,22H,15-17H2,1-3H3,(H,29,37)
• InChIKey: OAEZUPLTBWYEFY-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 143.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?

The IUPAC name of tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate (CID 70092372) is tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate.

What is the SMILES notation for tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?

The canonical SMILES for tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(-c2ccc(-n3ccnc3)cc2)n1.

What is the InChIKey of tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?

The InChIKey is OAEZUPLTBWYEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O5/c1-27(2,3)39-24(36)15-22(29-26(37)38-17-19-7-5-4-6-8-19)23(35)16-34-31-25(30-32-34)20-9-11-21(12-10-20)33-14-13-28-18-33/h4-14,18,22H,15-17H2,1-3H3,(H,29,37).

What are the key properties of tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?

tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 531.57 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 70092372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).