N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide

C162H192N44O14 — CID 157378278

About N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide

N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide (PubChem CID 157378278) has the molecular formula C162H192N44O14 and a molecular weight of 2979.61 g/mol. Its IUPAC name is N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide
• PubChem CID: 157378278
• Molecular Formula: C162H192N44O14
• Molecular Weight: 2979.61 g/mol
• Exact Mass: 2977.57
• IUPAC Name: N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide
• SMILES: CCCN(CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2cccc(C3=Nc4ccc(C5=Nc6ccc(N7CCN(C)CC7)cc6C5)cc4C3)c2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6ccc(N7CCN(C)CC7)cc6[nH]5)cc4[nH]3)c2)nn1.CCCN(CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2cccc(C3=Nc4ccc(C5=Nc6ccc(N7CCN(C)CC7)cc6C5)cc4C3)c2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6ccc(N7CCN(C)CC7)cc6[nH]5)cc4[nH]3)c2)nn1
• InChI: InChI=1S/2C81H96N22O7/c2*1-4-27-100(78(107)49-83-48-61-51-102(94-92-61)28-9-25-84-77(106)16-8-39-110-66-14-6-12-57(43-66)80-88-69-22-18-58(44-73(69)90-80)81-89-70-24-20-64(47-74(70)91-81)99-36-32-97(3)33-37-99)54-79(108)101(53-75(82)104)50-62-52-103(95-93-62)29-10-26-85-76(105)15-7-38-109-65-13-5-11-55(42-65)71-45-59-40-56(17-21-67(59)86-71)72-46-60-41-63(19-23-68(60)87-72)98-34-30-96(2)31-35-98/h2*5-6,11-14,17-24,40-44,47,51-52,83H,4,7-10,15-16,25-39,45-46,48-50,53-54H2,1-3H3,(H2,82,104)(H,84,106)(H,85,105)(H,88,90)(H,89,91)
• InChIKey: BKOMYEJJYRYGAV-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 657.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 44
• Rotatable Bonds: 72
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2979.61
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide?

The IUPAC name of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide (CID 157378278) is N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide.

What is the SMILES notation for N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide?

The canonical SMILES for N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide is CCCN(CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2cccc(C3=Nc4ccc(C5=Nc6ccc(N7CCN(C)CC7)cc6C5)cc4C3)c2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6ccc(N7CCN(C)CC7)cc6[nH]5)cc4[nH]3)c2)nn1.CCCN(CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2cccc(C3=Nc4ccc(C5=Nc6ccc(N7CCN(C)CC7)cc6C5)cc4C3)c2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6ccc(N7CCN(C)CC7)cc6[nH]5)cc4[nH]3)c2)nn1.

What is the InChIKey of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide?

The InChIKey is BKOMYEJJYRYGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C81H96N22O7/c2*1-4-27-100(78(107)49-83-48-61-51-102(94-92-61)28-9-25-84-77(106)16-8-39-110-66-14-6-12-57(43-66)80-88-69-22-18-58(44-73(69)90-80)81-89-70-24-20-64(47-74(70)91-81)99-36-32-97(3)33-37-99)54-79(108)101(53-75(82)104)50-62-52-103(95-93-62)29-10-26-85-76(105)15-7-38-109-65-13-5-11-55(42-65)71-45-59-40-56(17-21-67(59)86-71)72-46-60-41-63(19-23-68(60)87-72)98-34-30-96(2)31-35-98/h2*5-6,11-14,17-24,40-44,47,51-52,83H,4,7-10,15-16,25-39,45-46,48-50,53-54H2,1-3H3,(H2,82,104)(H,84,106)(H,85,105)(H,88,90)(H,89,91).

What are the key properties of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide?

N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide has a molecular weight of 2979.61 g/mol, XLogP of 14.77, 72 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 157378278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).