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

C44H38BrClN10O4 — CID 142082971

IUPACN-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2cc(CN(C)/C(=N/[H])c3ccc(C(=O)Nc4ccccc4C(=O)Nc4ccc(Cl)cn4)cc3)ccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C44H38BrClN10O4/c1-55(2)39(47)27-9-13-30(14-10-27)42(58)52-36-22-26(8-19-34(36)44(60)53-37-20-17-31(45)23-49-37)25-56(3)40(48)28-11-15-29(16-12-28)41(57)51-35-7-5-4-6-33(35)43(59)54-38-21-18-32(46)24-50-38/h4-24,47-48H,25H2,1-3H3,(H,51,57)(H,52,58)(H,49,53,60)(H,50,54,59)/b47-39-,48-40+
InChIKeyLVYRMXPBFZKBLA-NOKOAEHWSA-N
MW886.21 g/mol
LogP8.25
Rot. Bonds12

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

N-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 142082971) has the molecular formula C44H38BrClN10O4 and a molecular weight of 886.21 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID142082971
Molecular FormulaC44H38BrClN10O4
Molecular Weight886.21 g/mol
Exact Mass884.19
IUPAC NameN-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2cc(CN(C)/C(=N/[H])c3ccc(C(=O)Nc4ccccc4C(=O)Nc4ccc(Cl)cn4)cc3)ccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C44H38BrClN10O4/c1-55(2)39(47)27-9-13-30(14-10-27)42(58)52-36-22-26(8-19-34(36)44(60)53-37-20-17-31(45)23-49-37)25-56(3)40(48)28-11-15-29(16-12-28)41(57)51-35-7-5-4-6-33(35)43(59)54-38-21-18-32(46)24-50-38/h4-24,47-48H,25H2,1-3H3,(H,51,57)(H,52,58)(H,49,53,60)(H,50,54,59)/b47-39-,48-40+
InChIKeyLVYRMXPBFZKBLA-NOKOAEHWSA-N
XLogP8.25
TPSA196.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.21
LogP ≤ 58.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

{4-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-benzyl}-trimethyl-ammonium
CID 9959749
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)-benzamido)benzamide
CID 10137016
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
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11518307
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methylbenzamide
CID 18728123
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
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(4-methylpiperazin-1-yl)phenyl]benzoyl]amino]benzamide
CID 44385561
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 N-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide (CID 142082971) is N-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2cc(CN(C)/C(=N/[H])c3ccc(C(=O)Nc4ccccc4C(=O)Nc4ccc(Cl)cn4)cc3)ccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is LVYRMXPBFZKBLA-NOKOAEHWSA-N. The full InChI is InChI=1S/C44H38BrClN10O4/c1-55(2)39(47)27-9-13-30(14-10-27)42(58)52-36-22-26(8-19-34(36)44(60)53-37-20-17-31(45)23-49-37)25-56(3)40(48)28-11-15-29(16-12-28)41(57)51-35-7-5-4-6-33(35)43(59)54-38-21-18-32(46)24-50-38/h4-24,47-48H,25H2,1-3H3,(H,51,57)(H,52,58)(H,49,53,60)(H,50,54,59)/b47-39-,48-40+.
What are the key properties of N-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
N-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 886.21 g/mol, XLogP of 8.25, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 142082971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).