[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate

C23H35N5O6 — CID 171804689

IUPAC[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCNCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)c(C(=O)NC)c1)C(C)C
InChIInChI=1S/C23H35N5O6/c1-13(2)20(28-18(29)10-24-5)22(32)26-11-19(30)27-16-8-7-15(12-34-23(33)14(3)4)17(9-16)21(31)25-6/h7-9,13-14,20,24H,10-12H2,1-6H3,(H,25,31)(H,26,32)(H,27,30)(H,28,29)
InChIKeyRIMYWRDODQSMTK-UHFFFAOYSA-N
MW477.56 g/mol
LogP0.16
Rot. Bonds12

About [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate

[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 171804689) has the molecular formula C23H35N5O6 and a molecular weight of 477.56 g/mol. Its IUPAC name is [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
PubChem CID171804689
Molecular FormulaC23H35N5O6
Molecular Weight477.56 g/mol
Exact Mass477.26
IUPAC Name[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCNCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)c(C(=O)NC)c1)C(C)C
InChIInChI=1S/C23H35N5O6/c1-13(2)20(28-18(29)10-24-5)22(32)26-11-19(30)27-16-8-7-15(12-34-23(33)14(3)4)17(9-16)21(31)25-6/h7-9,13-14,20,24H,10-12H2,1-6H3,(H,25,31)(H,26,32)(H,27,30)(H,28,29)
InChIKeyRIMYWRDODQSMTK-UHFFFAOYSA-N
XLogP0.16
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[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-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 171804785
[2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 177216854
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-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804759
[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
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
[2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea
CID 171804406
CID 177226802
CID 177226802
[4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate
CID 166778025
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

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?
The IUPAC name of [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate (CID 171804689) is [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate is CNCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)c(C(=O)NC)c1)C(C)C.
What is the InChIKey of [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?
The InChIKey is RIMYWRDODQSMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O6/c1-13(2)20(28-18(29)10-24-5)22(32)26-11-19(30)27-16-8-7-15(12-34-23(33)14(3)4)17(9-16)21(31)25-6/h7-9,13-14,20,24H,10-12H2,1-6H3,(H,25,31)(H,26,32)(H,27,30)(H,28,29).
What are the key properties of [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?
[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 477.56 g/mol, XLogP of 0.16, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 171804689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).