[(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate

C32H28N4O3 — CID 72946537

IUPAC[(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
SMILESCc1ccc2nc(N[C@H]3CN(C(=O)c4ccccc4)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C32H28N4O3/c1-21-12-17-26-27(18-21)34-32(33-26)35-28-19-36(30(37)24-10-6-3-7-11-24)20-29(28)39-31(38)25-15-13-23(14-16-25)22-8-4-2-5-9-22/h2-18,28-29H,19-20H2,1H3,(H2,33,34,35)/t28-,29-/m0/s1
InChIKeyRFWJOTSSJGFXMU-VMPREFPWSA-N
MW516.60 g/mol
LogP5.70
Rot. Bonds6

About [(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate

[(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate (PubChem CID 72946537) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is [(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
PubChem CID72946537
Molecular FormulaC32H28N4O3
Molecular Weight516.60 g/mol
Exact Mass516.22
IUPAC Name[(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
SMILESCc1ccc2nc(N[C@H]3CN(C(=O)c4ccccc4)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C32H28N4O3/c1-21-12-17-26-27(18-21)34-32(33-26)35-28-19-36(30(37)24-10-6-3-7-11-24)20-29(28)39-31(38)25-15-13-23(14-16-25)22-8-4-2-5-9-22/h2-18,28-29H,19-20H2,1H3,(H2,33,34,35)/t28-,29-/m0/s1
InChIKeyRFWJOTSSJGFXMU-VMPREFPWSA-N
XLogP5.70
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
The IUPAC name of [(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate (CID 72946537) is [(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
The canonical SMILES for [(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate is Cc1ccc2nc(N[C@H]3CN(C(=O)c4ccccc4)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of [(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
The InChIKey is RFWJOTSSJGFXMU-VMPREFPWSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-21-12-17-26-27(18-21)34-32(33-26)35-28-19-36(30(37)24-10-6-3-7-11-24)20-29(28)39-31(38)25-15-13-23(14-16-25)22-8-4-2-5-9-22/h2-18,28-29H,19-20H2,1H3,(H2,33,34,35)/t28-,29-/m0/s1.
What are the key properties of [(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
[(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate has a molecular weight of 516.60 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate is sourced from PubChem (CID 72946537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).