2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide

C46H71N7O5 — CID 171654055

About 2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide

2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 171654055) has the molecular formula C46H71N7O5 and a molecular weight of 802.12 g/mol. Its IUPAC name is 2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide
• PubChem CID: 171654055
• Molecular Formula: C46H71N7O5
• Molecular Weight: 802.12 g/mol
• Exact Mass: 801.55
• IUPAC Name: 2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide
• SMILES: C=c1ccn(Cc2ccc(C(C)(C)COCC(C)(C)COCc3ccc(NC(=O)CNC(=O)C(N)C(C)C)cc3)cc2OC)/c1=C(/N=C(/N)CCC)NCCCCC
• InChI: InChI=1S/C46H71N7O5/c1-11-13-14-23-49-43(52-39(47)15-12-2)42-33(5)22-24-53(42)27-35-18-19-36(25-38(35)56-10)46(8,9)31-58-30-45(6,7)29-57-28-34-16-20-37(21-17-34)51-40(54)26-50-44(55)41(48)32(3)4/h16-22,24-25,32,41,49H,5,11-15,23,26-31,48H2,1-4,6-10H3,(H2,47,52)(H,50,55)(H,51,54)/b43-42+
• InChIKey: OOZPOFKDBFJYNP-HBSCQBRPSA-N
• XLogP: 5.53
• TPSA: 167.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.12
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide?

The IUPAC name of 2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide (CID 171654055) is 2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide.

What is the SMILES notation for 2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide?

The canonical SMILES for 2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide is C=c1ccn(Cc2ccc(C(C)(C)COCC(C)(C)COCc3ccc(NC(=O)CNC(=O)C(N)C(C)C)cc3)cc2OC)/c1=C(/N=C(/N)CCC)NCCCCC.

What is the InChIKey of 2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide?

The InChIKey is OOZPOFKDBFJYNP-HBSCQBRPSA-N. The full InChI is InChI=1S/C46H71N7O5/c1-11-13-14-23-49-43(52-39(47)15-12-2)42-33(5)22-24-53(42)27-35-18-19-36(25-38(35)56-10)46(8,9)31-58-30-45(6,7)29-57-28-34-16-20-37(21-17-34)51-40(54)26-50-44(55)41(48)32(3)4/h16-22,24-25,32,41,49H,5,11-15,23,26-31,48H2,1-4,6-10H3,(H2,47,52)(H,50,55)(H,51,54)/b43-42+.

What are the key properties of 2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide?

2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 802.12 g/mol, XLogP of 5.53, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 171654055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).