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

C35H61N7O11 — CID 171804509

IUPAC5-[[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
SMILESCC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)CNC(C)C)C(C)C)cc1.CCC(=O)O.CCCNC(N)=O
InChIInChI=1S/C26H39N5O8.C4H10N2O.C3H6O2.C2H6/c1-15(2)24(31-25(37)20(10-11-23(35)36)30-22(34)12-27-16(3)4)26(38)28-13-21(33)29-19-8-6-18(7-9-19)14-39-17(5)32;1-2-3-6-4(5)7;1-2-3(4)5;1-2/h6-9,15-16,20,24,27H,10-14H2,1-5H3,(H,28,38)(H,29,33)(H,30,34)(H,31,37)(H,35,36);2-3H2,1H3,(H3,5,6,7);2H2,1H3,(H,4,5);1-2H3
InChIKeyUVXGXDBTURUMLI-UHFFFAOYSA-N
MW755.91 g/mol
LogP1.86
Rot. Bonds19

About 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

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 (PubChem CID 171804509) has the molecular formula C35H61N7O11 and a molecular weight of 755.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID171804509
Molecular FormulaC35H61N7O11
Molecular Weight755.91 g/mol
Exact Mass755.44
IUPAC Name5-[[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
SMILESCC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)CNC(C)C)C(C)C)cc1.CCC(=O)O.CCCNC(N)=O
InChIInChI=1S/C26H39N5O8.C4H10N2O.C3H6O2.C2H6/c1-15(2)24(31-25(37)20(10-11-23(35)36)30-22(34)12-27-16(3)4)26(38)28-13-21(33)29-19-8-6-18(7-9-19)14-39-17(5)32;1-2-3-6-4(5)7;1-2-3(4)5;1-2/h6-9,15-16,20,24,27H,10-14H2,1-5H3,(H,28,38)(H,29,33)(H,30,34)(H,31,37)(H,35,36);2-3H2,1H3,(H3,5,6,7);2H2,1H3,(H,4,5);1-2H3
InChIKeyUVXGXDBTURUMLI-UHFFFAOYSA-N
XLogP1.86
TPSA284.45 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.91
LogP ≤ 51.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 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 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
CID 171804510
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
ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 171804817
[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)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid
CID 171804796
[4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 167483748
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[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
(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-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
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
CID 177226802
CID 177226802

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)CNC(C)C)C(C)C)cc1.CCC(=O)O.CCCNC(N)=O.
What is the InChIKey of 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?
The InChIKey is UVXGXDBTURUMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O8.C4H10N2O.C3H6O2.C2H6/c1-15(2)24(31-25(37)20(10-11-23(35)36)30-22(34)12-27-16(3)4)26(38)28-13-21(33)29-19-8-6-18(7-9-19)14-39-17(5)32;1-2-3-6-4(5)7;1-2-3(4)5;1-2/h6-9,15-16,20,24,27H,10-14H2,1-5H3,(H,28,38)(H,29,33)(H,30,34)(H,31,37)(H,35,36);2-3H2,1H3,(H3,5,6,7);2H2,1H3,(H,4,5);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 755.91 g/mol, XLogP of 1.86, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171804509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).