2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide

C48H59Cl4N9O6 — CID 127051002

About 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide

2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 127051002) has the molecular formula C48H59Cl4N9O6 and a molecular weight of 999.87 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide
• PubChem CID: 127051002
• Molecular Formula: C48H59Cl4N9O6
• Molecular Weight: 999.87 g/mol
• Exact Mass: 997.33
• IUPAC Name: 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide
• SMILES: NCCCCNCC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CC(N)=O)Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C48H59Cl4N9O6/c49-39-13-5-35(6-14-39)26-58(30-43(55)62)47(66)34-61(29-38-11-19-42(52)20-12-38)46(65)31-57(24-4-2-22-54)45(64)32-60(28-37-9-17-41(51)18-10-37)48(67)33-59(27-36-7-15-40(50)16-8-36)44(63)25-56-23-3-1-21-53/h5-20,56H,1-4,21-34,53-54H2,(H2,55,62)
• InChIKey: BUHMRGLJGODHMU-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 208.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.87
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide?

The IUPAC name of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide (CID 127051002) is 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide.

What is the SMILES notation for 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide?

The canonical SMILES for 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide is NCCCCNCC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CC(N)=O)Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1.

What is the InChIKey of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide?

The InChIKey is BUHMRGLJGODHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59Cl4N9O6/c49-39-13-5-35(6-14-39)26-58(30-43(55)62)47(66)34-61(29-38-11-19-42(52)20-12-38)46(65)31-57(24-4-2-22-54)45(64)32-60(28-37-9-17-41(51)18-10-37)48(67)33-59(27-36-7-15-40(50)16-8-36)44(63)25-56-23-3-1-21-53/h5-20,56H,1-4,21-34,53-54H2,(H2,55,62).

What are the key properties of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide?

2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 999.87 g/mol, XLogP of 5.10, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 127051002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).