6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide

C20H24N2O4 — CID 170735798

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H24N2O4/c1-15(23)17(14-16-8-4-2-5-9-16)21-18(24)10-6-3-7-13-22-19(25)11-12-20(22)26/h2,4-5,8-9,11-12,17H,3,6-7,10,13-14H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyXACLNTALBBGZHC-KRWDZBQOSA-N
MW356.42 g/mol
LogP1.79
Rot. Bonds10

About 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide (PubChem CID 170735798) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide
PubChem CID170735798
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H24N2O4/c1-15(23)17(14-16-8-4-2-5-9-16)21-18(24)10-6-3-7-13-22-19(25)11-12-20(22)26/h2,4-5,8-9,11-12,17H,3,6-7,10,13-14H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyXACLNTALBBGZHC-KRWDZBQOSA-N
XLogP1.79
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 118066589
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid
CID 175419965
6-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 172620074
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
N-[2-[[2-[[(2S)-1-[[2-[[(3R)-3,4-diamino-2-methyl-4-oxobutan-2-yl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 170035707
2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 175012234
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide (CID 170735798) is 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide is CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide?
The InChIKey is XACLNTALBBGZHC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-15(23)17(14-16-8-4-2-5-9-16)21-18(24)10-6-3-7-13-22-19(25)11-12-20(22)26/h2,4-5,8-9,11-12,17H,3,6-7,10,13-14H2,1H3,(H,21,24)/t17-/m0/s1.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide has a molecular weight of 356.42 g/mol, XLogP of 1.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide is sourced from PubChem (CID 170735798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).