[3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid

C46H58Cl2N9O7P — CID 163949351

About [3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid

[3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid (PubChem CID 163949351) has the molecular formula C46H58Cl2N9O7P and a molecular weight of 950.91 g/mol. Its IUPAC name is [3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid
• PubChem CID: 163949351
• Molecular Formula: C46H58Cl2N9O7P
• Molecular Weight: 950.91 g/mol
• Exact Mass: 949.36
• IUPAC Name: [3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid
• SMILES: CN1CCN(c2ccc3c(c2)NC(c2ccc4nc(-c5ccc(OCCCN(CCCNC(=O)COc6ccc(N(CCCl)CCCl)cc6)C(=O)CCP(=O)(O)O)cc5)[nH]c4c2)N3)CC1
• InChI: InChI=1S/C46H58Cl2N9O7P/c1-54-24-26-56(27-25-54)36-9-15-40-42(31-36)53-46(51-40)34-6-14-39-41(30-34)52-45(50-39)33-4-10-37(11-5-33)63-28-3-21-57(44(59)16-29-65(60,61)62)20-2-19-49-43(58)32-64-38-12-7-35(8-13-38)55(22-17-47)23-18-48/h4-15,30-31,46,51,53H,2-3,16-29,32H2,1H3,(H,49,58)(H,50,52)(H2,60,61,62)
• InChIKey: RXYUUTPMVQAWLL-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 187.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	950.91
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid?

The IUPAC name of [3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid (CID 163949351) is [3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid.

What is the SMILES notation for [3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid?

The canonical SMILES for [3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid is CN1CCN(c2ccc3c(c2)NC(c2ccc4nc(-c5ccc(OCCCN(CCCNC(=O)COc6ccc(N(CCCl)CCCl)cc6)C(=O)CCP(=O)(O)O)cc5)[nH]c4c2)N3)CC1.

What is the InChIKey of [3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid?

The InChIKey is RXYUUTPMVQAWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58Cl2N9O7P/c1-54-24-26-56(27-25-54)36-9-15-40-42(31-36)53-46(51-40)34-6-14-39-41(30-34)52-45(50-39)33-4-10-37(11-5-33)63-28-3-21-57(44(59)16-29-65(60,61)62)20-2-19-49-43(58)32-64-38-12-7-35(8-13-38)55(22-17-47)23-18-48/h4-15,30-31,46,51,53H,2-3,16-29,32H2,1H3,(H,49,58)(H,50,52)(H2,60,61,62).

What are the key properties of [3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid?

[3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid has a molecular weight of 950.91 g/mol, XLogP of 6.55, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 163949351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).