2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide

C50H65F2N9O6 — CID 127052208

About 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide

2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 127052208) has the molecular formula C50H65F2N9O6 and a molecular weight of 926.12 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 127052208
• Molecular Formula: C50H65F2N9O6
• Molecular Weight: 926.12 g/mol
• Exact Mass: 925.50
• IUPAC Name: 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: C[C@@H](c1ccccc1)N(CC(N)=O)C(=O)CN(Cc1ccc(F)cc1)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(Cc1ccc(F)cc1)C(=O)CNCCCCN)[C@@H](C)c1ccccc1
• InChI: InChI=1S/C50H65F2N9O6/c1-37(41-13-5-3-6-14-41)60(32-45(55)62)49(66)35-59(31-40-19-23-44(52)24-20-40)47(64)33-57(28-12-10-26-54)48(65)36-61(38(2)42-15-7-4-8-16-42)50(67)34-58(30-39-17-21-43(51)22-18-39)46(63)29-56-27-11-9-25-53/h3-8,13-24,37-38,56H,9-12,25-36,53-54H2,1-2H3,(H2,55,62)/t37-,38-/m0/s1
• InChIKey: MVXVTOYIBJJTKK-UWXQCODUSA-N
• XLogP: 3.88
• TPSA: 208.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	926.12
LogP ≤ 5	3.88
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)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 127052208) is 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide is C[C@@H](c1ccccc1)N(CC(N)=O)C(=O)CN(Cc1ccc(F)cc1)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(Cc1ccc(F)cc1)C(=O)CNCCCCN)[C@@H](C)c1ccccc1.

What is the InChIKey of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide?

The InChIKey is MVXVTOYIBJJTKK-UWXQCODUSA-N. The full InChI is InChI=1S/C50H65F2N9O6/c1-37(41-13-5-3-6-14-41)60(32-45(55)62)49(66)35-59(31-40-19-23-44(52)24-20-40)47(64)33-57(28-12-10-26-54)48(65)36-61(38(2)42-15-7-4-8-16-42)50(67)34-58(30-39-17-21-43(51)22-18-39)46(63)29-56-27-11-9-25-53/h3-8,13-24,37-38,56H,9-12,25-36,53-54H2,1-2H3,(H2,55,62)/t37-,38-/m0/s1.

What are the key properties of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide?

2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 926.12 g/mol, XLogP of 3.88, 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)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 127052208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).