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

C35H53N7O11 — CID 170738923

IUPAC4-[[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
SMILESCC.CC(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)CN2C(=O)C=CC2=O)C(C)C)cc1.CCCNC(N)=O
InChIInChI=1S/C29H37N5O10.C4H10N2O.C2H6/c1-16(2)26(28(42)30-13-21(35)31-19-7-5-18(6-8-19)15-44-29(43)17(3)4)33-27(41)20(9-12-25(39)40)32-22(36)14-34-23(37)10-11-24(34)38;1-2-3-6-4(5)7;1-2/h5-8,10-11,16-17,20,26H,9,12-15H2,1-4H3,(H,30,42)(H,31,35)(H,32,36)(H,33,41)(H,39,40);2-3H2,1H3,(H3,5,6,7);1-2H3
InChIKeyGQKTYQAETBKLNH-UHFFFAOYSA-N
MW747.85 g/mol
LogP0.95
Rot. Bonds18

About 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

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 (PubChem CID 170738923) has the molecular formula C35H53N7O11 and a molecular weight of 747.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID170738923
Molecular FormulaC35H53N7O11
Molecular Weight747.85 g/mol
Exact Mass747.38
IUPAC Name4-[[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
SMILESCC.CC(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)CN2C(=O)C=CC2=O)C(C)C)cc1.CCCNC(N)=O
InChIInChI=1S/C29H37N5O10.C4H10N2O.C2H6/c1-16(2)26(28(42)30-13-21(35)31-19-7-5-18(6-8-19)15-44-29(43)17(3)4)33-27(41)20(9-12-25(39)40)32-22(36)14-34-23(37)10-11-24(34)38;1-2-3-6-4(5)7;1-2/h5-8,10-11,16-17,20,26H,9,12-15H2,1-4H3,(H,30,42)(H,31,35)(H,32,36)(H,33,41)(H,39,40);2-3H2,1H3,(H3,5,6,7);1-2H3
InChIKeyGQKTYQAETBKLNH-UHFFFAOYSA-N
XLogP0.95
TPSA272.50 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.85
LogP ≤ 50.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
CID 178093676
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 138650332
[4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea
CID 166454080
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
CID 171804510
(4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid
CID 167668170
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 174269891
[4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
CID 171804691
4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid
CID 171804430
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129179686
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea
CID 145328813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)CN2C(=O)C=CC2=O)C(C)C)cc1.CCCNC(N)=O.
What is the InChIKey of 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?
The InChIKey is GQKTYQAETBKLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O10.C4H10N2O.C2H6/c1-16(2)26(28(42)30-13-21(35)31-19-7-5-18(6-8-19)15-44-29(43)17(3)4)33-27(41)20(9-12-25(39)40)32-22(36)14-34-23(37)10-11-24(34)38;1-2-3-6-4(5)7;1-2/h5-8,10-11,16-17,20,26H,9,12-15H2,1-4H3,(H,30,42)(H,31,35)(H,32,36)(H,33,41)(H,39,40);2-3H2,1H3,(H3,5,6,7);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 747.85 g/mol, XLogP of 0.95, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170738923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).