[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate

C18H21N3O6 — CID 171802233

IUPAC[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate
SMILESNC(=O)OCc1ccc(O)c(NC(=O)CCCCCN2C(=O)C=CC2=O)c1
InChIInChI=1S/C18H21N3O6/c19-18(26)27-11-12-5-6-14(22)13(10-12)20-15(23)4-2-1-3-9-21-16(24)7-8-17(21)25/h5-8,10,22H,1-4,9,11H2,(H2,19,26)(H,20,23)
InChIKeyXAMZZFOWMLBPFS-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.41
Rot. Bonds9

About [3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate

[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate (PubChem CID 171802233) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is [3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate.

Molecular Properties

Compound Name[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate
PubChem CID171802233
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate
SMILESNC(=O)OCc1ccc(O)c(NC(=O)CCCCCN2C(=O)C=CC2=O)c1
InChIInChI=1S/C18H21N3O6/c19-18(26)27-11-12-5-6-14(22)13(10-12)20-15(23)4-2-1-3-9-21-16(24)7-8-17(21)25/h5-8,10,22H,1-4,9,11H2,(H2,19,26)(H,20,23)
InChIKeyXAMZZFOWMLBPFS-UHFFFAOYSA-N
XLogP1.41
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-(3-methylbutoxymethyl)benzoic acid
CID 71039217
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate
CID 163652120
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
(2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 158478430
N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 118577605
ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate
CID 67572848
6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 176950287
(3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122596605
6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59816527
5-(2,5-dioxopyrrol-1-yl)pentanehydrazide;hydrochloride
CID 91667264
2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid
CID 15639916
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496

Frequently Asked Questions

What is the IUPAC name of [3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate?
The IUPAC name of [3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate (CID 171802233) is [3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate.
What is the SMILES notation for [3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate?
The canonical SMILES for [3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate is NC(=O)OCc1ccc(O)c(NC(=O)CCCCCN2C(=O)C=CC2=O)c1.
What is the InChIKey of [3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate?
The InChIKey is XAMZZFOWMLBPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c19-18(26)27-11-12-5-6-14(22)13(10-12)20-15(23)4-2-1-3-9-21-16(24)7-8-17(21)25/h5-8,10,22H,1-4,9,11H2,(H2,19,26)(H,20,23).
What are the key properties of [3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate?
[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate has a molecular weight of 375.38 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-hydroxyphenyl]methyl carbamate is sourced from PubChem (CID 171802233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).