3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide

C21H29N3O3 — CID 126467480

IUPAC3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide
SMILESCc1ccc(CC2(CCC(=O)N[C@H]3CCCCNC3=O)CCC(=O)N2)cc1
InChIInChI=1S/C21H29N3O3/c1-15-5-7-16(8-6-15)14-21(12-10-19(26)24-21)11-9-18(25)23-17-4-2-3-13-22-20(17)27/h5-8,17H,2-4,9-14H2,1H3,(H,22,27)(H,23,25)(H,24,26)/t17-,21?/m0/s1
InChIKeyDBEDENPKBNUGTA-PBVYKCSPSA-N
MW371.48 g/mol
LogP1.75
Rot. Bonds6

About 3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide

3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide (PubChem CID 126467480) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide.

Molecular Properties

Compound Name3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide
PubChem CID126467480
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide
SMILESCc1ccc(CC2(CCC(=O)N[C@H]3CCCCNC3=O)CCC(=O)N2)cc1
InChIInChI=1S/C21H29N3O3/c1-15-5-7-16(8-6-15)14-21(12-10-19(26)24-21)11-9-18(25)23-17-4-2-3-13-22-20(17)27/h5-8,17H,2-4,9-14H2,1H3,(H,22,27)(H,23,25)(H,24,26)/t17-,21?/m0/s1
InChIKeyDBEDENPKBNUGTA-PBVYKCSPSA-N
XLogP1.75
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide
CID 42248508
3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide
CID 47031035
3-[(2S)-2-benzyl-5-oxopyrrolidin-2-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 42367001
3-[(2R)-2-benzyl-5-oxopyrrolidin-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 42366993
(5R)-5-[3-[(2R)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 42479662
3-[(2S)-2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 42346776
N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26280343
N-(2,3-dihydro-1H-inden-2-yl)-3-[(2R)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
CID 42501402
4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]butanoic acid
CID 6930772
2-(4-methylphenoxy)-N-[(3S)-2-oxopiperidin-3-yl]acetamide
CID 94801293
N-(2,3-dihydro-1H-inden-2-yl)-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45241782
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide?
The IUPAC name of 3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide (CID 126467480) is 3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide.
What is the SMILES notation for 3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide?
The canonical SMILES for 3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide is Cc1ccc(CC2(CCC(=O)N[C@H]3CCCCNC3=O)CCC(=O)N2)cc1.
What is the InChIKey of 3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide?
The InChIKey is DBEDENPKBNUGTA-PBVYKCSPSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15-5-7-16(8-6-15)14-21(12-10-19(26)24-21)11-9-18(25)23-17-4-2-3-13-22-20(17)27/h5-8,17H,2-4,9-14H2,1H3,(H,22,27)(H,23,25)(H,24,26)/t17-,21?/m0/s1.
What are the key properties of 3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide?
3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide has a molecular weight of 371.48 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide is sourced from PubChem (CID 126467480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).