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

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

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

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Related Compounds

benzyl N-allyl-N-[1-[4-(benzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483339
benzyl N-allyl-N-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483341
Allyl-[1-(4-benzoimidazol-1-yl-3-methyl-3-phenyl-butyl)-piperidin-4-yl]-carbamic acid benzyl ester
CID 483343
1-Isopropyl-3-[4-methoxymethyl-1-(3-methyl-butyl)-1H-benzoimidazol-2-ylmethyl]-1,3-dihydro-benzoimidazol-2-one
CID 44442492
US10035777, Example 4
CID 118880542
benzyl N-[(1H-1,3-benzodiazol-2-yl)methyl]-N-methylcarbamate
CID 16956051
Benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate
CID 22028235
benzyl N-methyl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]carbamate
CID 54359594
3-[2-((S)-1-Benzyloxycarbonylaminoethyl)-6-fluorobenzoimidazol-1-yl]azetidine-1-carboxylic acid tert-butyl ester
CID 68157006
Tert-butyl 3-[6-fluoro-2-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-1-yl]azetidine-1-carboxylate
CID 68157009
Acetic acid 2-((S)-1-tert-butoxycarbonylaminoethyl)-5-fluoro-3-phenyl-3H-benzoimidazol-4-ylmethyl ester
CID 68157763
[(S)-1-[1-(cis-3-Benzyloxycyclobutyl)-6-fluoro-1H-benzoimidazol-2-yl]ethyl]carbamic acid tert-butyl ester
CID 68158073

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).