(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid

C26H23N3O6 — CID 57216657

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Cn1c(=O)n(Cc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H23N3O6/c30-24(27-19(13-25(31)32)18-10-11-22-23(12-18)35-16-34-22)15-29-21-9-5-4-8-20(21)28(26(29)33)14-17-6-2-1-3-7-17/h1-12,19H,13-16H2,(H,27,30)(H,31,32)/t19-/m0/s1
InChIKeyHSFCGDGPPPZKNC-IBGZPJMESA-N
MW473.49 g/mol
LogP2.91
Rot. Bonds8

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid (PubChem CID 57216657) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid
PubChem CID57216657
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Cn1c(=O)n(Cc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H23N3O6/c30-24(27-19(13-25(31)32)18-10-11-22-23(12-18)35-16-34-22)15-29-21-9-5-4-8-20(21)28(26(29)33)14-17-6-2-1-3-7-17/h1-12,19H,13-16H2,(H,27,30)(H,31,32)/t19-/m0/s1
InChIKeyHSFCGDGPPPZKNC-IBGZPJMESA-N
XLogP2.91
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid
CID 69088684
3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid
CID 77229271
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768722
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid
CID 69040032
(3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid
CID 57061899
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55921447
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide
CID 22429491
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 55501486
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzyl-2-oxo-1-pyridinyl)hexanamide
CID 91093414
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen
CID 160935409
(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid (CID 57216657) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)Cn1c(=O)n(Cc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is HSFCGDGPPPZKNC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23N3O6/c30-24(27-19(13-25(31)32)18-10-11-22-23(12-18)35-16-34-22)15-29-21-9-5-4-8-20(21)28(26(29)33)14-17-6-2-1-3-7-17/h1-12,19H,13-16H2,(H,27,30)(H,31,32)/t19-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 473.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 57216657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).