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

C28H35N5O5 — CID 10208262

IUPACtert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C28H35N5O5/c1-17(2)24-29-21-8-6-7-9-23(21)33(24)14-18-10-12-19(13-11-18)25(34)30-22-16-32(15-20(22)26(35)31-37)27(36)38-28(3,4)5/h6-13,17,20,22,37H,14-16H2,1-5H3,(H,30,34)(H,31,35)/t20-,22+/m0/s1
InChIKeyHWRTYSUSQVJAGF-RBBKRZOGSA-N
MW521.62 g/mol
LogP3.68
Rot. Bonds6

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

tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 10208262) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID10208262
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Nametert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C28H35N5O5/c1-17(2)24-29-21-8-6-7-9-23(21)33(24)14-18-10-12-19(13-11-18)25(34)30-22-16-32(15-20(22)26(35)31-37)27(36)38-28(3,4)5/h6-13,17,20,22,37H,14-16H2,1-5H3,(H,30,34)(H,31,35)/t20-,22+/m0/s1
InChIKeyHWRTYSUSQVJAGF-RBBKRZOGSA-N
XLogP3.68
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.68
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-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate (CID 10208262) is tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate is CC(C)c1nc2ccccc2n1Cc1ccc(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-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is HWRTYSUSQVJAGF-RBBKRZOGSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-17(2)24-29-21-8-6-7-9-23(21)33(24)14-18-10-12-19(13-11-18)25(34)30-22-16-32(15-20(22)26(35)31-37)27(36)38-28(3,4)5/h6-13,17,20,22,37H,14-16H2,1-5H3,(H,30,34)(H,31,35)/t20-,22+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 3.68, 6 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-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10208262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).