2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide

C66H55BrCl3N15O6 — CID 154534846

IUPAC2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2cc(CN(C)/C(=N/[H])c3ccc(C(=O)Nc4cc(CN(C)/C(=N/[H])c5ccc(C(=O)Nc6ccc(Cl)cc6C(=O)Nc6ccc(Cl)cn6)cc5)ccc4C(=O)Nc4ccc(Cl)cn4)cc3)ccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C66H55BrCl3N15O6/c1-83(2)58(71)39-7-13-43(14-8-39)62(87)78-53-29-37(5-23-49(53)64(89)80-55-26-19-45(67)32-74-55)35-85(4)60(73)41-11-17-44(18-12-41)63(88)79-54-30-38(6-24-50(54)65(90)81-56-27-21-47(69)33-75-56)36-84(3)59(72)40-9-15-42(16-10-40)61(86)77-52-25-20-46(68)31-51(52)66(91)82-57-28-22-48(70)34-76-57/h5-34,71-73H,35-36H2,1-4H3,(H,77,86)(H,78,87)(H,79,88)(H,74,80,89)(H,75,81,90)(H,76,82,91)/b71-58-,72-59+,73-60+
InChIKeyVWRZMTWDBPXZDW-XIHQDJIBSA-N
MW1340.53 g/mol
LogP12.91
Rot. Bonds19

About 2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide

2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide (PubChem CID 154534846) has the molecular formula C66H55BrCl3N15O6 and a molecular weight of 1340.53 g/mol. Its IUPAC name is 2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide
PubChem CID154534846
Molecular FormulaC66H55BrCl3N15O6
Molecular Weight1340.53 g/mol
Exact Mass1337.27
IUPAC Name2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2cc(CN(C)/C(=N/[H])c3ccc(C(=O)Nc4cc(CN(C)/C(=N/[H])c5ccc(C(=O)Nc6ccc(Cl)cc6C(=O)Nc6ccc(Cl)cn6)cc5)ccc4C(=O)Nc4ccc(Cl)cn4)cc3)ccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C66H55BrCl3N15O6/c1-83(2)58(71)39-7-13-43(14-8-39)62(87)78-53-29-37(5-23-49(53)64(89)80-55-26-19-45(67)32-74-55)35-85(4)60(73)41-11-17-44(18-12-41)63(88)79-54-30-38(6-24-50(54)65(90)81-56-27-21-47(69)33-75-56)36-84(3)59(72)40-9-15-42(16-10-40)61(86)77-52-25-20-46(68)31-51(52)66(91)82-57-28-22-48(70)34-76-57/h5-34,71-73H,35-36H2,1-4H3,(H,77,86)(H,78,87)(H,79,88)(H,74,80,89)(H,75,81,90)(H,76,82,91)/b71-58-,72-59+,73-60+
InChIKeyVWRZMTWDBPXZDW-XIHQDJIBSA-N
XLogP12.91
TPSA294.54 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.53
LogP ≤ 512.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide with MolForge

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Related Compounds

{4-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-benzyl}-trimethyl-ammonium
CID 9959749
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10205659
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)benzamide
CID 10297977
5-Chloro-N-(5-chloro-pyridin-2-yl)-2-(4-{[methyl-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)-amino]-methyl}-benzoylamino)-benzamide
CID 18727836
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]benzoyl]amino]benzamide
CID 10075735
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(dimethylamino)phenyl]benzoyl]amino]benzamide
CID 44385500
2-[[4-[2-[(1-aminoethylideneamino)methyl]phenyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 44385552
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(4-methylpiperazin-1-yl)phenyl]benzoyl]amino]benzamide
CID 44385561
2-[[4-(3-carbamimidoylphenyl)benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 44385753
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[[(N,N'-dimethylcarbamimidoyl)-methylamino]methyl]benzoyl]amino]benzamide
CID 44385842
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(2-piperazin-1-ylphenyl)benzoyl]amino]benzamide
CID 44385953
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]benzamide
CID 44385998

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide?
The IUPAC name of 2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide (CID 154534846) is 2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide.
What is the SMILES notation for 2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide?
The canonical SMILES for 2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2cc(CN(C)/C(=N/[H])c3ccc(C(=O)Nc4cc(CN(C)/C(=N/[H])c5ccc(C(=O)Nc6ccc(Cl)cc6C(=O)Nc6ccc(Cl)cn6)cc5)ccc4C(=O)Nc4ccc(Cl)cn4)cc3)ccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C.
What is the InChIKey of 2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide?
The InChIKey is VWRZMTWDBPXZDW-XIHQDJIBSA-N. The full InChI is InChI=1S/C66H55BrCl3N15O6/c1-83(2)58(71)39-7-13-43(14-8-39)62(87)78-53-29-37(5-23-49(53)64(89)80-55-26-19-45(67)32-74-55)35-85(4)60(73)41-11-17-44(18-12-41)63(88)79-54-30-38(6-24-50(54)65(90)81-56-27-21-47(69)33-75-56)36-84(3)59(72)40-9-15-42(16-10-40)61(86)77-52-25-20-46(68)31-51(52)66(91)82-57-28-22-48(70)34-76-57/h5-34,71-73H,35-36H2,1-4H3,(H,77,86)(H,78,87)(H,79,88)(H,74,80,89)(H,75,81,90)(H,76,82,91)/b71-58-,72-59+,73-60+.
What are the key properties of 2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide?
2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide has a molecular weight of 1340.53 g/mol, XLogP of 12.91, 19 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N-[[4-[(5-bromo-2-pyridinyl)carbamoyl]-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamimidoyl]benzoyl]amino]-4-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-N-(5-chloro-2-pyridinyl)benzamide is sourced from PubChem (CID 154534846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).