tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate

C26H31N5O5 — CID 10163627

IUPACtert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C26H31N5O5/c1-16-27-20-7-5-6-8-22(20)31(16)13-17-9-11-18(12-10-17)23(32)28-21-15-30(14-19(21)24(33)29-35)25(34)36-26(2,3)4/h5-12,19,21,35H,13-15H2,1-4H3,(H,28,32)(H,29,33)/t19-,21+/m0/s1
InChIKeyWMWPLQAXVKBJIC-PZJWPPBQSA-N
MW493.56 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 10163627) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID10163627
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Nametert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C26H31N5O5/c1-16-27-20-7-5-6-8-22(20)31(16)13-17-9-11-18(12-10-17)23(32)28-21-15-30(14-19(21)24(33)29-35)25(34)36-26(2,3)4/h5-12,19,21,35H,13-15H2,1-4H3,(H,28,32)(H,29,33)/t19-,21+/m0/s1
InChIKeyWMWPLQAXVKBJIC-PZJWPPBQSA-N
XLogP2.86
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate (CID 10163627) is tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate is Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WMWPLQAXVKBJIC-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-16-27-20-7-5-6-8-22(20)31(16)13-17-9-11-18(12-10-17)23(32)28-21-15-30(14-19(21)24(33)29-35)25(34)36-26(2,3)4/h5-12,19,21,35H,13-15H2,1-4H3,(H,28,32)(H,29,33)/t19-,21+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10163627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).