tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C35H49N5O4 — CID 147957186

IUPACtert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C35H49N5O4/c1-24(33(2,3)4)39(32(42)43-23-25-11-9-8-10-12-25)22-26-13-14-29-28(19-26)37-30(36)40(29)27-20-35(21-27)15-17-38(18-16-35)31(41)44-34(5,6)7/h8-14,19,24,27H,15-18,20-23H2,1-7H3,(H2,36,37)/t24-/m0/s1
InChIKeyIOTLPJRLKFMSJK-DEOSSOPVSA-N
MW603.81 g/mol
LogP7.54
Rot. Bonds6

About tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 147957186) has the molecular formula C35H49N5O4 and a molecular weight of 603.81 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID147957186
Molecular FormulaC35H49N5O4
Molecular Weight603.81 g/mol
Exact Mass603.38
IUPAC Nametert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C35H49N5O4/c1-24(33(2,3)4)39(32(42)43-23-25-11-9-8-10-12-25)22-26-13-14-29-28(19-26)37-30(36)40(29)27-20-35(21-27)15-17-38(18-16-35)31(41)44-34(5,6)7/h8-14,19,24,27H,15-18,20-23H2,1-7H3,(H2,36,37)/t24-/m0/s1
InChIKeyIOTLPJRLKFMSJK-DEOSSOPVSA-N
XLogP7.54
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-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
(4-nitrophenyl)methyl N-allyl-N-[1-[4-(benzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483340
benzyl N-allyl-N-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483341
(4-nitrophenyl)methyl N-allyl-N-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483342
Allyl-[1-(4-benzoimidazol-1-yl-3-methyl-3-phenyl-butyl)-piperidin-4-yl]-carbamic acid benzyl ester
CID 483343
(4-nitrophenyl)methyl N-allyl-N-[1-[4-(benzimidazol-1-yl)-3-methyl-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483344
1-[5-aminomethyl-1-(4-fluoro-butyl)-1H-benzoimidazol-2-ylmethyl]-4-methoxy-1H-quinolin-2-one
CID 44433608
1-(2-Benzyloxy-ethyl)-2-(4-methyl-piperazin-1-yl)-1H-benzoimidazole
CID 13623356
benzyl 4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylate
CID 16109385
benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate
CID 25133961
1-Isopropyl-3-[4-methoxymethyl-1-(3-methyl-butyl)-1H-benzoimidazol-2-ylmethyl]-1,3-dihydro-benzoimidazol-2-one
CID 44442492
Ethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 13769642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 147957186) is tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is C[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is IOTLPJRLKFMSJK-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H49N5O4/c1-24(33(2,3)4)39(32(42)43-23-25-11-9-8-10-12-25)22-26-13-14-29-28(19-26)37-30(36)40(29)27-20-35(21-27)15-17-38(18-16-35)31(41)44-34(5,6)7/h8-14,19,24,27H,15-18,20-23H2,1-7H3,(H2,36,37)/t24-/m0/s1.
What are the key properties of tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 603.81 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 147957186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).