[4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea

C31H48N6O10 — CID 166454080

IUPAC[4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea
SMILESCC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)OCCOCCN2C(=O)C=CC2=O)C(C)C)cc1.CCCNC(N)=O
InChIInChI=1S/C25H32N4O9.C4H10N2O.C2H6/c1-16(2)23(28-25(35)37-13-12-36-11-10-29-21(32)8-9-22(29)33)24(34)26-14-20(31)27-19-6-4-18(5-7-19)15-38-17(3)30;1-2-3-6-4(5)7;1-2/h4-9,16,23H,10-15H2,1-3H3,(H,26,34)(H,27,31)(H,28,35);2-3H2,1H3,(H3,5,6,7);1-2H3
InChIKeyXSEFVNYNDAOZRG-UHFFFAOYSA-N
MW664.76 g/mol
LogP1.59
Rot. Bonds16

About [4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea

[4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea (PubChem CID 166454080) has the molecular formula C31H48N6O10 and a molecular weight of 664.76 g/mol. Its IUPAC name is [4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea.

Molecular Properties

Compound Name[4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea
PubChem CID166454080
Molecular FormulaC31H48N6O10
Molecular Weight664.76 g/mol
Exact Mass664.34
IUPAC Name[4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea
SMILESCC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)OCCOCCN2C(=O)C=CC2=O)C(C)C)cc1.CCCNC(N)=O
InChIInChI=1S/C25H32N4O9.C4H10N2O.C2H6/c1-16(2)23(28-25(35)37-13-12-36-11-10-29-21(32)8-9-22(29)33)24(34)26-14-20(31)27-19-6-4-18(5-7-19)15-38-17(3)30;1-2-3-6-4(5)7;1-2/h4-9,16,23H,10-15H2,1-3H3,(H,26,34)(H,27,31)(H,28,35);2-3H2,1H3,(H3,5,6,7);1-2H3
InChIKeyXSEFVNYNDAOZRG-UHFFFAOYSA-N
XLogP1.59
TPSA224.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.76
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
CID 177358892
ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 171804817
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
CID 144713686
4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;ethane;propylurea
CID 170738923
[4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 167268943
2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl N-[(3S,6R)-9-(carbamoylamino)-6-[(4-ethylphenyl)carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 159136029
[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane
CID 178109922
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid;ethane;propanoic acid;propylurea
CID 171804509
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate
CID 155582339
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea?
The IUPAC name of [4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea (CID 166454080) is [4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea.
What is the SMILES notation for [4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea?
The canonical SMILES for [4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea is CC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)OCCOCCN2C(=O)C=CC2=O)C(C)C)cc1.CCCNC(N)=O.
What is the InChIKey of [4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea?
The InChIKey is XSEFVNYNDAOZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O9.C4H10N2O.C2H6/c1-16(2)23(28-25(35)37-13-12-36-11-10-29-21(32)8-9-22(29)33)24(34)26-14-20(31)27-19-6-4-18(5-7-19)15-38-17(3)30;1-2-3-6-4(5)7;1-2/h4-9,16,23H,10-15H2,1-3H3,(H,26,34)(H,27,31)(H,28,35);2-3H2,1H3,(H3,5,6,7);1-2H3.
What are the key properties of [4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea?
[4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea has a molecular weight of 664.76 g/mol, XLogP of 1.59, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea is sourced from PubChem (CID 166454080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).