2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide

C39H23Br3Cl3N3O9 — CID 87962271

IUPAC2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide
SMILESCN(C(=O)C(Br)C(C(Br)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)C(Br)C(=O)N(C)C1=C(Cl)C(=O)c2ccccc2C1=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C39H23Br3Cl3N3O9/c1-47(29-26(44)32(50)16-10-4-7-13-19(16)35(29)53)38(56)23(41)21(22(40)37(55)46-28-25(43)31(49)15-9-3-6-12-18(15)34(28)52)24(42)39(57)48(2)30-27(45)33(51)17-11-5-8-14-20(17)36(30)54/h3-14,21-24H,1-2H3,(H,46,55)
InChIKeySVDMMXZAEJMKGA-UHFFFAOYSA-N
MW1023.70 g/mol
LogP6.51
Rot. Bonds9

About 2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide

2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide (PubChem CID 87962271) has the molecular formula C39H23Br3Cl3N3O9 and a molecular weight of 1023.70 g/mol. Its IUPAC name is 2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide.

Molecular Properties

Compound Name2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide
PubChem CID87962271
Molecular FormulaC39H23Br3Cl3N3O9
Molecular Weight1023.70 g/mol
Exact Mass1018.80
IUPAC Name2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide
SMILESCN(C(=O)C(Br)C(C(Br)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)C(Br)C(=O)N(C)C1=C(Cl)C(=O)c2ccccc2C1=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C39H23Br3Cl3N3O9/c1-47(29-26(44)32(50)16-10-4-7-13-19(16)35(29)53)38(56)23(41)21(22(40)37(55)46-28-25(43)31(49)15-9-3-6-12-18(15)34(28)52)24(42)39(57)48(2)30-27(45)33(51)17-11-5-8-14-20(17)36(30)54/h3-14,21-24H,1-2H3,(H,46,55)
InChIKeySVDMMXZAEJMKGA-UHFFFAOYSA-N
XLogP6.51
TPSA172.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.70
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide?
The IUPAC name of 2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide (CID 87962271) is 2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide.
What is the SMILES notation for 2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide?
The canonical SMILES for 2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide is CN(C(=O)C(Br)C(C(Br)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)C(Br)C(=O)N(C)C1=C(Cl)C(=O)c2ccccc2C1=O)C1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide?
The InChIKey is SVDMMXZAEJMKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23Br3Cl3N3O9/c1-47(29-26(44)32(50)16-10-4-7-13-19(16)35(29)53)38(56)23(41)21(22(40)37(55)46-28-25(43)31(49)15-9-3-6-12-18(15)34(28)52)24(42)39(57)48(2)30-27(45)33(51)17-11-5-8-14-20(17)36(30)54/h3-14,21-24H,1-2H3,(H,46,55).
What are the key properties of 2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide?
2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide has a molecular weight of 1023.70 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide is sourced from PubChem (CID 87962271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).