5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide

C51H50Cl2N8O4 — CID 123860014

About 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide

5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide (PubChem CID 123860014) has the molecular formula C51H50Cl2N8O4 and a molecular weight of 909.92 g/mol. Its IUPAC name is 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
• PubChem CID: 123860014
• Molecular Formula: C51H50Cl2N8O4
• Molecular Weight: 909.92 g/mol
• Exact Mass: 908.33
• IUPAC Name: 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
• SMILES: Cc1ccc(C=NNC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(CN(C)CCCN(C)Cc3cccc(C(=O)Nc4ccc(Cl)cc4C(=O)NN=Cc4ccc(C)cc4)c3)c2)cc1
• InChI: InChI=1S/C51H50Cl2N8O4/c1-34-12-16-36(17-13-34)30-54-58-50(64)44-28-42(52)20-22-46(44)56-48(62)40-10-5-8-38(26-40)32-60(3)24-7-25-61(4)33-39-9-6-11-41(27-39)49(63)57-47-23-21-43(53)29-45(47)51(65)59-55-31-37-18-14-35(2)15-19-37/h5-6,8-23,26-31H,7,24-25,32-33H2,1-4H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)
• InChIKey: QMCYHCBOMRZELX-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 147.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.92
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide?

The IUPAC name of 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide (CID 123860014) is 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide.

What is the SMILES notation for 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide?

The canonical SMILES for 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide is Cc1ccc(C=NNC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(CN(C)CCCN(C)Cc3cccc(C(=O)Nc4ccc(Cl)cc4C(=O)NN=Cc4ccc(C)cc4)c3)c2)cc1.

What is the InChIKey of 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide?

The InChIKey is QMCYHCBOMRZELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50Cl2N8O4/c1-34-12-16-36(17-13-34)30-54-58-50(64)44-28-42(52)20-22-46(44)56-48(62)40-10-5-8-38(26-40)32-60(3)24-7-25-61(4)33-39-9-6-11-41(27-39)49(63)57-47-23-21-43(53)29-45(47)51(65)59-55-31-37-18-14-35(2)15-19-37/h5-6,8-23,26-31H,7,24-25,32-33H2,1-4H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65).

What are the key properties of 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide?

5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 909.92 g/mol, XLogP of 9.60, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 123860014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).