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

C25H24N4O2 — CID 72946535

IUPAC[(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
SMILESCc1ccc2nc(N[C@H]3CNC[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C25H24N4O2/c1-16-7-12-20-21(13-16)28-25(27-20)29-22-14-26-15-23(22)31-24(30)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-13,22-23,26H,14-15H2,1H3,(H2,27,28,29)/t22-,23-/m0/s1
InChIKeyGHIKRRXJYNSNNF-GOTSBHOMSA-N
MW412.49 g/mol
LogP4.15
Rot. Bonds5

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

[(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate (PubChem CID 72946535) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
PubChem CID72946535
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name[(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
SMILESCc1ccc2nc(N[C@H]3CNC[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C25H24N4O2/c1-16-7-12-20-21(13-16)28-25(27-20)29-22-14-26-15-23(22)31-24(30)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-13,22-23,26H,14-15H2,1H3,(H2,27,28,29)/t22-,23-/m0/s1
InChIKeyGHIKRRXJYNSNNF-GOTSBHOMSA-N
XLogP4.15
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
The IUPAC name of [(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate (CID 72946535) is [(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
The canonical SMILES for [(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate is Cc1ccc2nc(N[C@H]3CNC[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of [(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
The InChIKey is GHIKRRXJYNSNNF-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-16-7-12-20-21(13-16)28-25(27-20)29-22-14-26-15-23(22)31-24(30)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-13,22-23,26H,14-15H2,1H3,(H2,27,28,29)/t22-,23-/m0/s1.
What are the key properties of [(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate?
[(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate has a molecular weight of 412.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate is sourced from PubChem (CID 72946535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).