tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate

C28H30N6O5 — CID 59349438

IUPACtert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate
SMILESCc1cc(OC2CN(C(=O)OC(C)(C)C)C2)ccc1NC(=O)c1[nH]cnc1C(=O)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C28H30N6O5/c1-16-11-17(38-18-13-34(14-18)27(37)39-28(2,3)4)9-10-19(16)33-26(36)25-24(29-15-30-25)22(35)12-23-31-20-7-5-6-8-21(20)32-23/h5-11,15,18H,12-14H2,1-4H3,(H,29,30)(H,31,32)(H,33,36)
InChIKeyOHIOQDMXVVQONH-UHFFFAOYSA-N
MW530.59 g/mol
LogP4.27
Rot. Bonds7

About tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate

tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate (PubChem CID 59349438) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate
PubChem CID59349438
Molecular FormulaC28H30N6O5
Molecular Weight530.59 g/mol
Exact Mass530.23
IUPAC Nametert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate
SMILESCc1cc(OC2CN(C(=O)OC(C)(C)C)C2)ccc1NC(=O)c1[nH]cnc1C(=O)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C28H30N6O5/c1-16-11-17(38-18-13-34(14-18)27(37)39-28(2,3)4)9-10-19(16)33-26(36)25-24(29-15-30-25)22(35)12-23-31-20-7-5-6-8-21(20)32-23/h5-11,15,18H,12-14H2,1-4H3,(H,29,30)(H,31,32)(H,33,36)
InChIKeyOHIOQDMXVVQONH-UHFFFAOYSA-N
XLogP4.27
TPSA142.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate (CID 59349438) is tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate is Cc1cc(OC2CN(C(=O)OC(C)(C)C)C2)ccc1NC(=O)c1[nH]cnc1C(=O)Cc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate?
The InChIKey is OHIOQDMXVVQONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-16-11-17(38-18-13-34(14-18)27(37)39-28(2,3)4)9-10-19(16)33-26(36)25-24(29-15-30-25)22(35)12-23-31-20-7-5-6-8-21(20)32-23/h5-11,15,18H,12-14H2,1-4H3,(H,29,30)(H,31,32)(H,33,36).
What are the key properties of tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate?
tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate has a molecular weight of 530.59 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 59349438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).