[4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate

C23H28N4O7 — CID 166778025

IUPAC[4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate
SMILESCCc1cc(NC(=O)CNC(=O)C(NC(=O)CN2C(=O)C=CC2=O)C(C)C)ccc1COC=O
InChIInChI=1S/C23H28N4O7/c1-4-15-9-17(6-5-16(15)12-34-13-28)25-18(29)10-24-23(33)22(14(2)3)26-19(30)11-27-20(31)7-8-21(27)32/h5-9,13-14,22H,4,10-12H2,1-3H3,(H,24,33)(H,25,29)(H,26,30)
InChIKeySTPIVZMDOGZKDX-UHFFFAOYSA-N
MW472.50 g/mol
LogP0.04
Rot. Bonds12

About [4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate

[4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate (PubChem CID 166778025) has the molecular formula C23H28N4O7 and a molecular weight of 472.50 g/mol. Its IUPAC name is [4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate.

Molecular Properties

Compound Name[4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate
PubChem CID166778025
Molecular FormulaC23H28N4O7
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Name[4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate
SMILESCCc1cc(NC(=O)CNC(=O)C(NC(=O)CN2C(=O)C=CC2=O)C(C)C)ccc1COC=O
InChIInChI=1S/C23H28N4O7/c1-4-15-9-17(6-5-16(15)12-34-13-28)25-18(29)10-24-23(33)22(14(2)3)26-19(30)11-27-20(31)7-8-21(27)32/h5-9,13-14,22H,4,10-12H2,1-3H3,(H,24,33)(H,25,29)(H,26,30)
InChIKeySTPIVZMDOGZKDX-UHFFFAOYSA-N
XLogP0.04
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate
CID 145415793
(2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid
CID 166777965
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
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-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide
CID 164902005
6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 176556019
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
CID 167299308
acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea
CID 145098179
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid
CID 154951277
[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804689

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate?
The IUPAC name of [4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate (CID 166778025) is [4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate.
What is the SMILES notation for [4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate?
The canonical SMILES for [4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate is CCc1cc(NC(=O)CNC(=O)C(NC(=O)CN2C(=O)C=CC2=O)C(C)C)ccc1COC=O.
What is the InChIKey of [4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate?
The InChIKey is STPIVZMDOGZKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7/c1-4-15-9-17(6-5-16(15)12-34-13-28)25-18(29)10-24-23(33)22(14(2)3)26-19(30)11-27-20(31)7-8-21(27)32/h5-9,13-14,22H,4,10-12H2,1-3H3,(H,24,33)(H,25,29)(H,26,30).
What are the key properties of [4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate?
[4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate has a molecular weight of 472.50 g/mol, XLogP of 0.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate is sourced from PubChem (CID 166778025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).