N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide

C76H103N17O7 — CID 163913717

About N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide

N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide (PubChem CID 163913717) has the molecular formula C76H103N17O7 and a molecular weight of 1366.77 g/mol. Its IUPAC name is N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide.

Molecular Properties

• Compound Name: N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide
• PubChem CID: 163913717
• Molecular Formula: C76H103N17O7
• Molecular Weight: 1366.77 g/mol
• Exact Mass: 1365.82
• IUPAC Name: N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide
• SMILES: CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)C/C(N)=C/NCCCNC(=O)CCCOc1c(C(C)C)cc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1C(C)(C)C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1
• InChI: InChI=1S/C76H103N17O7/c1-10-28-91(69(96)19-14-38-99-58-17-12-16-52(40-58)73-81-61-23-20-53(43-64(61)84-73)74-82-62-24-21-56(44-65(62)85-74)89-34-30-87(8)31-35-89)49-70(97)92(29-11-2)50-71(98)93(48-67(78)94)47-55(77)46-79-26-15-27-80-68(95)18-13-39-100-72-59(51(3)4)41-54(42-60(72)76(5,6)7)75-83-63-25-22-57(45-66(63)86-75)90-36-32-88(9)33-37-90/h12,16-17,20-25,40-46,51,79H,10-11,13-15,18-19,26-39,47-50,77H2,1-9H3,(H2,78,94)(H,80,95)(H,81,84)(H,82,85)(H,83,86)/b55-46-
• InChIKey: QUKCOCROBDZIQF-FEMJCGLISA-N
• XLogP: 8.95
• TPSA: 288.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1366.77
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide?

The IUPAC name of N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide (CID 163913717) is N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide.

What is the SMILES notation for N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide?

The canonical SMILES for N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide is CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)C/C(N)=C/NCCCNC(=O)CCCOc1c(C(C)C)cc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1C(C)(C)C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1.

What is the InChIKey of N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide?

The InChIKey is QUKCOCROBDZIQF-FEMJCGLISA-N. The full InChI is InChI=1S/C76H103N17O7/c1-10-28-91(69(96)19-14-38-99-58-17-12-16-52(40-58)73-81-61-23-20-53(43-64(61)84-73)74-82-62-24-21-56(44-65(62)85-74)89-34-30-87(8)31-35-89)49-70(97)92(29-11-2)50-71(98)93(48-67(78)94)47-55(77)46-79-26-15-27-80-68(95)18-13-39-100-72-59(51(3)4)41-54(42-60(72)76(5,6)7)75-83-63-25-22-57(45-66(63)86-75)90-36-32-88(9)33-37-90/h12,16-17,20-25,40-46,51,79H,10-11,13-15,18-19,26-39,47-50,77H2,1-9H3,(H2,78,94)(H,80,95)(H,81,84)(H,82,85)(H,83,86)/b55-46-.

What are the key properties of N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide?

N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide has a molecular weight of 1366.77 g/mol, XLogP of 8.95, 33 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(Z)-2-amino-3-[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]prop-1-enyl]amino]propyl]-4-[2-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-6-propan-2-ylphenoxy]butanamide is sourced from PubChem (CID 163913717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).