[2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate

C28H31N3O11 — CID 122661712

IUPAC[2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCCCN(CC(N)=O)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C28H31N3O11/c1-16(32)39-22-11-7-9-20(25(22)41-18(3)34)27(37)30-13-5-6-14-31(15-24(29)36)28(38)21-10-8-12-23(40-17(2)33)26(21)42-19(4)35/h7-12H,5-6,13-15H2,1-4H3,(H2,29,36)(H,30,37)
InChIKeyOQOPPDQQMOJASP-UHFFFAOYSA-N
MW585.57 g/mol
LogP1.53
Rot. Bonds13

About [2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate

[2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate (PubChem CID 122661712) has the molecular formula C28H31N3O11 and a molecular weight of 585.57 g/mol. Its IUPAC name is [2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate
PubChem CID122661712
Molecular FormulaC28H31N3O11
Molecular Weight585.57 g/mol
Exact Mass585.20
IUPAC Name[2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCCCN(CC(N)=O)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C28H31N3O11/c1-16(32)39-22-11-7-9-20(25(22)41-18(3)34)27(37)30-13-5-6-14-31(15-24(29)36)28(38)21-10-8-12-23(40-17(2)33)26(21)42-19(4)35/h7-12H,5-6,13-15H2,1-4H3,(H2,29,36)(H,30,37)
InChIKeyOQOPPDQQMOJASP-UHFFFAOYSA-N
XLogP1.53
TPSA197.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.57
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid
CID 57457202
tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate
CID 146263579
(2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 166789533
2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid
CID 11146758
[3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate
CID 122661973
[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate
CID 142770173
[2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate
CID 146263738
N-(4-hydroxybutyl)-2,3-dimethoxybenzamide
CID 106843372
N-(2-amino-2-oxoethyl)-N-butyl-2,3-dihydroxybenzamide
CID 114344176
[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
CID 69089144
[2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate
CID 118893111
N-(2-amino-2-oxoethyl)-N-butyl-2-hydroxybenzamide
CID 54942284

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate (CID 122661712) is [2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCCCN(CC(N)=O)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate?
The InChIKey is OQOPPDQQMOJASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O11/c1-16(32)39-22-11-7-9-20(25(22)41-18(3)34)27(37)30-13-5-6-14-31(15-24(29)36)28(38)21-10-8-12-23(40-17(2)33)26(21)42-19(4)35/h7-12H,5-6,13-15H2,1-4H3,(H2,29,36)(H,30,37).
What are the key properties of [2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate?
[2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate has a molecular weight of 585.57 g/mol, XLogP of 1.53, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 122661712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).