tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C28H35N5O4 — CID 59568160

IUPACtert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCn1c(-c2cccc(N3CCN(C(=O)[C@@H]4C[C@@H](O)CN4C(=O)OC(C)(C)C)CC3)c2)nc2ccccc21
InChIInChI=1S/C28H35N5O4/c1-28(2,3)37-27(36)33-18-21(34)17-24(33)26(35)32-14-12-31(13-15-32)20-9-7-8-19(16-20)25-29-22-10-5-6-11-23(22)30(25)4/h5-11,16,21,24,34H,12-15,17-18H2,1-4H3/t21-,24+/m1/s1
InChIKeyCKSGUFRSDAYCJD-QPPBQGQZSA-N
MW505.62 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 59568160) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID59568160
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCn1c(-c2cccc(N3CCN(C(=O)[C@@H]4C[C@@H](O)CN4C(=O)OC(C)(C)C)CC3)c2)nc2ccccc21
InChIInChI=1S/C28H35N5O4/c1-28(2,3)37-27(36)33-18-21(34)17-24(33)26(35)32-14-12-31(13-15-32)20-9-7-8-19(16-20)25-29-22-10-5-6-11-23(22)30(25)4/h5-11,16,21,24,34H,12-15,17-18H2,1-4H3/t21-,24+/m1/s1
InChIKeyCKSGUFRSDAYCJD-QPPBQGQZSA-N
XLogP3.26
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 59568160) is tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is Cn1c(-c2cccc(N3CCN(C(=O)[C@@H]4C[C@@H](O)CN4C(=O)OC(C)(C)C)CC3)c2)nc2ccccc21.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is CKSGUFRSDAYCJD-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-28(2,3)37-27(36)33-18-21(34)17-24(33)26(35)32-14-12-31(13-15-32)20-9-7-8-19(16-20)25-29-22-10-5-6-11-23(22)30(25)4/h5-11,16,21,24,34H,12-15,17-18H2,1-4H3/t21-,24+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59568160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).