6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea

C22H39N5O7 — CID 145323293

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea
SMILESCC.CC(=O)CNC(=O)C(CO)NC(=O)CCCCCN1C(=O)C=CC1=O.CCCNC(N)=O
InChIInChI=1S/C16H23N3O6.C4H10N2O.C2H6/c1-11(21)9-17-16(25)12(10-20)18-13(22)5-3-2-4-8-19-14(23)6-7-15(19)24;1-2-3-6-4(5)7;1-2/h6-7,12,20H,2-5,8-10H2,1H3,(H,17,25)(H,18,22);2-3H2,1H3,(H3,5,6,7);1-2H3
InChIKeyOCLPYODVVOUAET-UHFFFAOYSA-N
MW485.58 g/mol
LogP-0.25
Rot. Bonds13

About 6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea

6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea (PubChem CID 145323293) has the molecular formula C22H39N5O7 and a molecular weight of 485.58 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea
PubChem CID145323293
Molecular FormulaC22H39N5O7
Molecular Weight485.58 g/mol
Exact Mass485.28
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea
SMILESCC.CC(=O)CNC(=O)C(CO)NC(=O)CCCCCN1C(=O)C=CC1=O.CCCNC(N)=O
InChIInChI=1S/C16H23N3O6.C4H10N2O.C2H6/c1-11(21)9-17-16(25)12(10-20)18-13(22)5-3-2-4-8-19-14(23)6-7-15(19)24;1-2-3-6-4(5)7;1-2/h6-7,12,20H,2-5,8-10H2,1H3,(H,17,25)(H,18,22);2-3H2,1H3,(H3,5,6,7);1-2H3
InChIKeyOCLPYODVVOUAET-UHFFFAOYSA-N
XLogP-0.25
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
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

6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide
CID 129198430
acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 167499696
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
CID 156647066
N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 155302718
4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146181329
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-(2-oxopropyl)propanamide
CID 129198548
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 171818132
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
CID 144713686
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
CID 154940487
(2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide
CID 139456376

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea (CID 145323293) is 6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea is CC.CC(=O)CNC(=O)C(CO)NC(=O)CCCCCN1C(=O)C=CC1=O.CCCNC(N)=O.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea?
The InChIKey is OCLPYODVVOUAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6.C4H10N2O.C2H6/c1-11(21)9-17-16(25)12(10-20)18-13(22)5-3-2-4-8-19-14(23)6-7-15(19)24;1-2-3-6-4(5)7;1-2/h6-7,12,20H,2-5,8-10H2,1H3,(H,17,25)(H,18,22);2-3H2,1H3,(H3,5,6,7);1-2H3.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea?
6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea has a molecular weight of 485.58 g/mol, XLogP of -0.25, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea is sourced from PubChem (CID 145323293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).