(2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide

C22H22N4O2 — CID 172887245

IUPAC(2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)Nc1ccc2ncn(C)c2c1
InChIInChI=1S/C22H22N4O2/c1-3-21(27)26-13-16(15-7-5-4-6-8-15)11-20(26)22(28)24-17-9-10-18-19(12-17)25(2)14-23-18/h3-10,12,14,16,20H,1,11,13H2,2H3,(H,24,28)/t16-,20+/m1/s1
InChIKeyPPKHXTQEJYXXFO-UZLBHIALSA-N
MW374.44 g/mol
LogP3.08
Rot. Bonds4

About (2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide

(2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 172887245) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID172887245
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)Nc1ccc2ncn(C)c2c1
InChIInChI=1S/C22H22N4O2/c1-3-21(27)26-13-16(15-7-5-4-6-8-15)11-20(26)22(28)24-17-9-10-18-19(12-17)25(2)14-23-18/h3-10,12,14,16,20H,1,11,13H2,2H3,(H,24,28)/t16-,20+/m1/s1
InChIKeyPPKHXTQEJYXXFO-UZLBHIALSA-N
XLogP3.08
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 172887245) is (2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)Nc1ccc2ncn(C)c2c1.
What is the InChIKey of (2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is PPKHXTQEJYXXFO-UZLBHIALSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-21(27)26-13-16(15-7-5-4-6-8-15)11-20(26)22(28)24-17-9-10-18-19(12-17)25(2)14-23-18/h3-10,12,14,16,20H,1,11,13H2,2H3,(H,24,28)/t16-,20+/m1/s1.
What are the key properties of (2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 172887245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).