tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

C32H45N5O4 — CID 90077536

IUPACtert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(N)n2C[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C32H45N5O4/c1-22(31(2,3)4)36(29(38)40-21-23-12-9-8-10-13-23)19-24-15-16-27-26(18-24)34-28(33)37(27)20-25-14-11-17-35(25)30(39)41-32(5,6)7/h8-10,12-13,15-16,18,22,25H,11,14,17,19-21H2,1-7H3,(H2,33,34)/t22-,25+/m0/s1
InChIKeyRQZVNXZFRLIUCR-WIOPSUGQSA-N
MW563.74 g/mol
LogP6.59
Rot. Bonds7

About tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 90077536) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID90077536
Molecular FormulaC32H45N5O4
Molecular Weight563.74 g/mol
Exact Mass563.35
IUPAC Nametert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(N)n2C[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C32H45N5O4/c1-22(31(2,3)4)36(29(38)40-21-23-12-9-8-10-13-23)19-24-15-16-27-26(18-24)34-28(33)37(27)20-25-14-11-17-35(25)30(39)41-32(5,6)7/h8-10,12-13,15-16,18,22,25H,11,14,17,19-21H2,1-7H3,(H2,33,34)/t22-,25+/m0/s1
InChIKeyRQZVNXZFRLIUCR-WIOPSUGQSA-N
XLogP6.59
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 90045076
2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 90045316
benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 118290719
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
tert-butyl (2R)-2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 131108775
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97173405
tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 131743444
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97172663
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97168524

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 90077536) is tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is C[C@H](N(Cc1ccc2c(c1)nc(N)n2C[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RQZVNXZFRLIUCR-WIOPSUGQSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-22(31(2,3)4)36(29(38)40-21-23-12-9-8-10-13-23)19-24-15-16-27-26(18-24)34-28(33)37(27)20-25-14-11-17-35(25)30(39)41-32(5,6)7/h8-10,12-13,15-16,18,22,25H,11,14,17,19-21H2,1-7H3,(H2,33,34)/t22-,25+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 563.74 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90077536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).