tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate

C26H29N5O3 — CID 68737101

IUPACtert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
SMILESCc1nc2cc(C#N)ccc2n1-c1ccc(C(=O)N(C)C2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C26H29N5O3/c1-17-28-22-14-18(15-27)6-11-23(22)31(17)20-9-7-19(8-10-20)24(32)29(5)21-12-13-30(16-21)25(33)34-26(2,3)4/h6-11,14,21H,12-13,16H2,1-5H3
InChIKeyPKBQGYNTZPEMDR-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.29
Rot. Bonds3

About tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 68737101) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
PubChem CID68737101
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Nametert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
SMILESCc1nc2cc(C#N)ccc2n1-c1ccc(C(=O)N(C)C2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C26H29N5O3/c1-17-28-22-14-18(15-27)6-11-23(22)31(17)20-9-7-19(8-10-20)24(32)29(5)21-12-13-30(16-21)25(33)34-26(2,3)4/h6-11,14,21H,12-13,16H2,1-5H3
InChIKeyPKBQGYNTZPEMDR-UHFFFAOYSA-N
XLogP4.29
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
CID 95783970
tert-butyl 3-[methyl(thiophene-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 71647088
tert-butyl N-[(3S)-1-[5-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 142751380
tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 176731385
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)-cyclopropylamino]pyrrolidine-1-carboxylate
CID 66766463
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 87139798
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate
CID 18536345
tert-butyl (3S)-3-[3-chloro-4-cyano-N-(2,2-dimethylpropyl)anilino]pyrrolidine-1-carboxylate
CID 91212272
tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
CID 176731251
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate (CID 68737101) is tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate is Cc1nc2cc(C#N)ccc2n1-c1ccc(C(=O)N(C)C2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is PKBQGYNTZPEMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-17-28-22-14-18(15-27)6-11-23(22)31(17)20-9-7-19(8-10-20)24(32)29(5)21-12-13-30(16-21)25(33)34-26(2,3)4/h6-11,14,21H,12-13,16H2,1-5H3.
What are the key properties of tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68737101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).