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Tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C33H45N5O4 — CID 153426275

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C33H45N5O4/c1-22(31(2,3)4)37(30(40)41-19-23-11-9-8-10-12-23)18-24-13-14-27-26(15-24)35-28(34)38(27)25-16-33(17-25)20-36(21-33)29(39)42-32(5,6)7/h8-15,22,25H,16-21H2,1-7H3,(H2,34,35)/t22-/m0/s1
InChIKeyBBFJXPTUYVFEEF-QFIPXVFZSA-N
MW575.75 g/mol
LogP6.76
Rot. Bonds6

About Tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

Tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 153426275) has the molecular formula C33H45N5O4 and a molecular weight of 575.75 g/mol. Its IUPAC name is tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound NameTert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID153426275
Molecular FormulaC33H45N5O4
Molecular Weight575.75 g/mol
Exact Mass575.35
IUPAC Nametert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C33H45N5O4/c1-22(31(2,3)4)37(30(40)41-19-23-11-9-8-10-12-23)18-24-13-14-27-26(15-24)35-28(34)38(27)25-16-33(17-25)20-36(21-33)29(39)42-32(5,6)7/h8-15,22,25H,16-21H2,1-7H3,(H2,34,35)/t22-/m0/s1
InChIKeyBBFJXPTUYVFEEF-QFIPXVFZSA-N
XLogP6.76
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of Tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 153426275) is tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for Tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for Tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is C[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of Tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is BBFJXPTUYVFEEF-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H45N5O4/c1-22(31(2,3)4)37(30(40)41-19-23-11-9-8-10-12-23)18-24-13-14-27-26(15-24)35-28(34)38(27)25-16-33(17-25)20-36(21-33)29(39)42-32(5,6)7/h8-15,22,25H,16-21H2,1-7H3,(H2,34,35)/t22-/m0/s1.
What are the key properties of Tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
Tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 575.75 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 6-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 153426275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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