N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide

C25H29N5O4 — CID 42454984

IUPACN-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
SMILESCOCCCN1C(=O)C[C@@](CC(=O)NCCCn2nnc3ccccc32)(c2ccccc2)C1=O
InChIInChI=1S/C25H29N5O4/c1-34-16-8-14-29-23(32)18-25(24(29)33,19-9-3-2-4-10-19)17-22(31)26-13-7-15-30-21-12-6-5-11-20(21)27-28-30/h2-6,9-12H,7-8,13-18H2,1H3,(H,26,31)/t25-/m0/s1
InChIKeyMFPJNLAKUFEOOZ-VWLOTQADSA-N
MW463.54 g/mol
LogP2.06
Rot. Bonds11

About N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide

N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide (PubChem CID 42454984) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
PubChem CID42454984
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC NameN-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
SMILESCOCCCN1C(=O)C[C@@](CC(=O)NCCCn2nnc3ccccc32)(c2ccccc2)C1=O
InChIInChI=1S/C25H29N5O4/c1-34-16-8-14-29-23(32)18-25(24(29)33,19-9-3-2-4-10-19)17-22(31)26-13-7-15-30-21-12-6-5-11-20(21)27-28-30/h2-6,9-12H,7-8,13-18H2,1H3,(H,26,31)/t25-/m0/s1
InChIKeyMFPJNLAKUFEOOZ-VWLOTQADSA-N
XLogP2.06
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide
CID 45169809
2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]acetamide
CID 125167895
N-(3-indazol-1-ylpropyl)-2-[(3R)-1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 26352132
2-(benzotriazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 35523277
ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 45230903
2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(1-thiophen-3-ylpropan-2-yl)acetamide
CID 45178335
2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
CID 45175369
3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62563385
2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
CID 45206761
N-[3-(benzotriazol-1-yl)propyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 97444802
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
CID 45234351
2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide
CID 42168387

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide (CID 42454984) is N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide is COCCCN1C(=O)C[C@@](CC(=O)NCCCn2nnc3ccccc32)(c2ccccc2)C1=O.
What is the InChIKey of N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide?
The InChIKey is MFPJNLAKUFEOOZ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-34-16-8-14-29-23(32)18-25(24(29)33,19-9-3-2-4-10-19)17-22(31)26-13-7-15-30-21-12-6-5-11-20(21)27-28-30/h2-6,9-12H,7-8,13-18H2,1H3,(H,26,31)/t25-/m0/s1.
What are the key properties of N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide?
N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide has a molecular weight of 463.54 g/mol, XLogP of 2.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 42454984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).