methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate

C41H54N10O7 — CID 143630556

About methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate

methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate (PubChem CID 143630556) has the molecular formula C41H54N10O7 and a molecular weight of 798.95 g/mol. Its IUPAC name is methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 143630556
• Molecular Formula: C41H54N10O7
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.42
• IUPAC Name: methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(CCC)C(=O)C(CC(=O)N5CCN(C)CC5)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C41H54N10O7/c1-6-16-50(38(53)25-44-40(55)57-4)26-35-42-23-33(45-35)30-12-8-28(9-13-30)29-10-14-31(15-11-29)34-24-43-36(46-34)27-51(17-7-2)39(54)32(47-41(56)58-5)22-37(52)49-20-18-48(3)19-21-49/h8-15,23-24,32H,6-7,16-22,25-27H2,1-5H3,(H,42,45)(H,43,46)(H,44,55)(H,47,56)
• InChIKey: JIKXCVDMWHNVKJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 198.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate (CID 143630556) is methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate is CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(CCC)C(=O)C(CC(=O)N5CCN(C)CC5)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is JIKXCVDMWHNVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N10O7/c1-6-16-50(38(53)25-44-40(55)57-4)26-35-42-23-33(45-35)30-12-8-28(9-13-30)29-10-14-31(15-11-29)34-24-43-36(46-34)27-51(17-7-2)39(54)32(47-41(56)58-5)22-37(52)49-20-18-48(3)19-21-49/h8-15,23-24,32H,6-7,16-22,25-27H2,1-5H3,(H,42,45)(H,43,46)(H,44,55)(H,47,56).

What are the key properties of methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate?

methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 798.95 g/mol, XLogP of 3.86, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-4-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 143630556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).