(2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide

C22H31N3O5 — CID 45169809

IUPAC(2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide
SMILESCOCCCN1C(=O)CC(CC(=O)N[C@@H](CC(C)C)C(N)=O)(c2ccccc2)C1=O
InChIInChI=1S/C22H31N3O5/c1-15(2)12-17(20(23)28)24-18(26)13-22(16-8-5-4-6-9-16)14-19(27)25(21(22)29)10-7-11-30-3/h4-6,8-9,15,17H,7,10-14H2,1-3H3,(H2,23,28)(H,24,26)/t17-,22?/m0/s1
InChIKeyKYUBKFFLEDEWBP-LBOXEOMUSA-N
MW417.51 g/mol
LogP1.13
Rot. Bonds11

About (2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide

(2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide (PubChem CID 45169809) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide
PubChem CID45169809
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide
SMILESCOCCCN1C(=O)CC(CC(=O)N[C@@H](CC(C)C)C(N)=O)(c2ccccc2)C1=O
InChIInChI=1S/C22H31N3O5/c1-15(2)12-17(20(23)28)24-18(26)13-22(16-8-5-4-6-9-16)14-19(27)25(21(22)29)10-7-11-30-3/h4-6,8-9,15,17H,7,10-14H2,1-3H3,(H2,23,28)(H,24,26)/t17-,22?/m0/s1
InChIKeyKYUBKFFLEDEWBP-LBOXEOMUSA-N
XLogP1.13
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.13
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-[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
N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
CID 42454984
ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 45230903
2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]acetamide
CID 125167895
(3R)-3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
CID 42274081
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
CID 45234351
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-[(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-[2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-propan-2-ylacetamide
CID 45187724
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 26281389
2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide
CID 45239840

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide (CID 45169809) is (2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide is COCCCN1C(=O)CC(CC(=O)N[C@@H](CC(C)C)C(N)=O)(c2ccccc2)C1=O.
What is the InChIKey of (2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide?
The InChIKey is KYUBKFFLEDEWBP-LBOXEOMUSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-15(2)12-17(20(23)28)24-18(26)13-22(16-8-5-4-6-9-16)14-19(27)25(21(22)29)10-7-11-30-3/h4-6,8-9,15,17H,7,10-14H2,1-3H3,(H2,23,28)(H,24,26)/t17-,22?/m0/s1.
What are the key properties of (2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide?
(2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide has a molecular weight of 417.51 g/mol, XLogP of 1.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 45169809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).