(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C28H26N4O4 — CID 2121048

IUPAC(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C28H26N4O4/c33-26-15-19(17-32(26)20-10-11-24-25(16-20)36-13-12-35-24)28(34)31-23(14-18-6-2-1-3-7-18)27-29-21-8-4-5-9-22(21)30-27/h1-11,16,19,23H,12-15,17H2,(H,29,30)(H,31,34)/t19-,23+/m0/s1
InChIKeyDRKIPNUDTIIJLM-WMZHIEFXSA-N
MW482.54 g/mol
LogP3.79
Rot. Bonds6

About (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 2121048) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID2121048
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C28H26N4O4/c33-26-15-19(17-32(26)20-10-11-24-25(16-20)36-13-12-35-24)28(34)31-23(14-18-6-2-1-3-7-18)27-29-21-8-4-5-9-22(21)30-27/h1-11,16,19,23H,12-15,17H2,(H,29,30)(H,31,34)/t19-,23+/m0/s1
InChIKeyDRKIPNUDTIIJLM-WMZHIEFXSA-N
XLogP3.79
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2999928
(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2121050
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2447828
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 51425632
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 91821578
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16583548
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 42958647
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 2552039
(3S)-N-[(1R)-1,2-diphenylethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 93017480
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide
CID 18126445
1-acetyl-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]piperidine-4-carboxamide
CID 9116736

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 2121048) is (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DRKIPNUDTIIJLM-WMZHIEFXSA-N. The full InChI is InChI=1S/C28H26N4O4/c33-26-15-19(17-32(26)20-10-11-24-25(16-20)36-13-12-35-24)28(34)31-23(14-18-6-2-1-3-7-18)27-29-21-8-4-5-9-22(21)30-27/h1-11,16,19,23H,12-15,17H2,(H,29,30)(H,31,34)/t19-,23+/m0/s1.
What are the key properties of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 2121048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).