2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide

C28H34N4O4 — CID 42170193

IUPAC2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide
SMILESCC[C@H](NC(=O)C[C@@]1(c2ccccc2C)CC(=O)N(CCCOC)C1=O)c1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C28H34N4O4/c1-5-21(26-30-22-12-11-18(2)15-23(22)31-26)29-24(33)16-28(20-10-7-6-9-19(20)3)17-25(34)32(27(28)35)13-8-14-36-4/h6-7,9-12,15,21H,5,8,13-14,16-17H2,1-4H3,(H,29,33)(H,30,31)/t21-,28-/m0/s1
InChIKeyJJHIFVUJOHJVNI-KMRXNPHXSA-N
MW490.60 g/mol
LogP3.87
Rot. Bonds10

About 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide

2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide (PubChem CID 42170193) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide
PubChem CID42170193
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide
SMILESCC[C@H](NC(=O)C[C@@]1(c2ccccc2C)CC(=O)N(CCCOC)C1=O)c1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C28H34N4O4/c1-5-21(26-30-22-12-11-18(2)15-23(22)31-26)29-24(33)16-28(20-10-7-6-9-19(20)3)17-25(34)32(27(28)35)13-8-14-36-4/h6-7,9-12,15,21H,5,8,13-14,16-17H2,1-4H3,(H,29,33)(H,30,31)/t21-,28-/m0/s1
InChIKeyJJHIFVUJOHJVNI-KMRXNPHXSA-N
XLogP3.87
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide
CID 42170194
2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
CID 45175369
N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-[(3S)-1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 42479262
2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
CID 45206761
2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide
CID 42168387
(3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42479638
2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
CID 42421214
2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide
CID 86287124
1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 45165523
2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide
CID 45201552
2-[(3R)-1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 125168921
N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 45182727

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide?
The IUPAC name of 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide (CID 42170193) is 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide.
What is the SMILES notation for 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide?
The canonical SMILES for 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide is CC[C@H](NC(=O)C[C@@]1(c2ccccc2C)CC(=O)N(CCCOC)C1=O)c1nc2ccc(C)cc2[nH]1.
What is the InChIKey of 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide?
The InChIKey is JJHIFVUJOHJVNI-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-5-21(26-30-22-12-11-18(2)15-23(22)31-26)29-24(33)16-28(20-10-7-6-9-19(20)3)17-25(34)32(27(28)35)13-8-14-36-4/h6-7,9-12,15,21H,5,8,13-14,16-17H2,1-4H3,(H,29,33)(H,30,31)/t21-,28-/m0/s1.
What are the key properties of 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide?
2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide has a molecular weight of 490.60 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide is sourced from PubChem (CID 42170193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).