5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid

C26H40N6O8 — CID 171804796

IUPAC5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid
SMILESCCNC(CCC(=O)O)C(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(C)=O)c(C(=O)NCCN)c1)C(C)C
InChIInChI=1S/C26H40N6O8/c1-5-28-20(8-9-22(35)36)25(38)32-23(15(2)3)26(39)30-13-21(34)31-18-7-6-17(14-40-16(4)33)19(12-18)24(37)29-11-10-27/h6-7,12,15,20,23,28H,5,8-11,13-14,27H2,1-4H3,(H,29,37)(H,30,39)(H,31,34)(H,32,38)(H,35,36)
InChIKeyOJZUHGPHFWFJME-UHFFFAOYSA-N
MW564.64 g/mol
LogP-0.52
Rot. Bonds17

About 5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid

5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid (PubChem CID 171804796) has the molecular formula C26H40N6O8 and a molecular weight of 564.64 g/mol. Its IUPAC name is 5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid
PubChem CID171804796
Molecular FormulaC26H40N6O8
Molecular Weight564.64 g/mol
Exact Mass564.29
IUPAC Name5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid
SMILESCCNC(CCC(=O)O)C(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(C)=O)c(C(=O)NCCN)c1)C(C)C
InChIInChI=1S/C26H40N6O8/c1-5-28-20(8-9-22(35)36)25(38)32-23(15(2)3)26(39)30-13-21(34)31-18-7-6-17(14-40-16(4)33)19(12-18)24(37)29-11-10-27/h6-7,12,15,20,23,28H,5,8-11,13-14,27H2,1-4H3,(H,29,37)(H,30,39)(H,31,34)(H,32,38)(H,35,36)
InChIKeyOJZUHGPHFWFJME-UHFFFAOYSA-N
XLogP-0.52
TPSA218.05 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 5-0.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 171804785
(4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid
CID 174269713
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
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
[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea
CID 171804676
[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea
CID 171804643
[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804689
1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid
CID 178048716
(2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171843535
(2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid
CID 171804530
[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea
CID 171804668
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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid?
The IUPAC name of 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) is 5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid is CCNC(CCC(=O)O)C(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(C)=O)c(C(=O)NCCN)c1)C(C)C.
What is the InChIKey of 5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid?
The InChIKey is OJZUHGPHFWFJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O8/c1-5-28-20(8-9-22(35)36)25(38)32-23(15(2)3)26(39)30-13-21(34)31-18-7-6-17(14-40-16(4)33)19(12-18)24(37)29-11-10-27/h6-7,12,15,20,23,28H,5,8-11,13-14,27H2,1-4H3,(H,29,37)(H,30,39)(H,31,34)(H,32,38)(H,35,36).
What are the key properties of 5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid?
5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid has a molecular weight of 564.64 g/mol, XLogP of -0.52, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 171804796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).