[4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate

C20H19Br2N3O5 — CID 156623963

IUPAC[4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1C(=O)NNC(=O)CCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H19Br2N3O5/c1-12(26)30-17-10-7-14(22)11-16(17)20(29)25-24-19(28)4-2-3-18(27)23-15-8-5-13(21)6-9-15/h5-11H,2-4H2,1H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyYRLAXBCSOKHIOJ-UHFFFAOYSA-N
MW541.20 g/mol
LogP3.71
Rot. Bonds7

About [4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate

[4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate (PubChem CID 156623963) has the molecular formula C20H19Br2N3O5 and a molecular weight of 541.20 g/mol. Its IUPAC name is [4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate
PubChem CID156623963
Molecular FormulaC20H19Br2N3O5
Molecular Weight541.20 g/mol
Exact Mass538.97
IUPAC Name[4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1C(=O)NNC(=O)CCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H19Br2N3O5/c1-12(26)30-17-10-7-14(22)11-16(17)20(29)25-24-19(28)4-2-3-18(27)23-15-8-5-13(21)6-9-15/h5-11H,2-4H2,1H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyYRLAXBCSOKHIOJ-UHFFFAOYSA-N
XLogP3.71
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.20
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide
CID 17350925
4-[2-[5-bromo-2-(2-methylpropoxy)benzoyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 17051020
4-[2-[5-bromo-2-(3-methylbutoxy)benzoyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 17350890
acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate
CID 10386671
N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide
CID 17050985
N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide
CID 17357411
N-(4-acetylphenyl)-5-(4-bromophenyl)-5-oxopentanamide
CID 110423647
5-bromo-2-ethoxy-N'-(2-ethoxyacetyl)benzohydrazide
CID 17140940
N-(4-acetamidophenyl)-5-bromo-2-(2-methoxyethoxy)benzamide
CID 17357157
5-bromo-2-butoxy-N'-(3-phenylpropanoyl)benzohydrazide
CID 17350208
5-bromo-2-methoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 21215255
4-[2-(5-bromo-2-hexoxybenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 17343509

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate?
The IUPAC name of [4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate (CID 156623963) is [4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(Br)cc1C(=O)NNC(=O)CCCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate?
The InChIKey is YRLAXBCSOKHIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2N3O5/c1-12(26)30-17-10-7-14(22)11-16(17)20(29)25-24-19(28)4-2-3-18(27)23-15-8-5-13(21)6-9-15/h5-11H,2-4H2,1H3,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of [4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate?
[4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate has a molecular weight of 541.20 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate is sourced from PubChem (CID 156623963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).