ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate

C31H49N7O2 — CID 58345780

About ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate

ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate (PubChem CID 58345780) has the molecular formula C31H49N7O2 and a molecular weight of 551.78 g/mol. Its IUPAC name is ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate.

Molecular Properties

• Compound Name: ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate
• PubChem CID: 58345780
• Molecular Formula: C31H49N7O2
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.39
• IUPAC Name: ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate
• SMILES: CCCN(CCC)C(CCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1)C(=O)OCC
• InChI: InChI=1S/C31H49N7O2/c1-6-18-38(19-7-2)28(31(39)40-8-3)10-9-20-35(4)22-26-11-13-27(14-12-26)23-37(24-29-32-15-16-33-29)25-30-34-17-21-36(30)5/h11-17,21,28H,6-10,18-20,22-25H2,1-5H3,(H,32,33)
• InChIKey: ZUIDFRTYMTYLGJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 82.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate?

The IUPAC name of ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate (CID 58345780) is ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate.

What is the SMILES notation for ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate?

The canonical SMILES for ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate is CCCN(CCC)C(CCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1)C(=O)OCC.

What is the InChIKey of ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate?

The InChIKey is ZUIDFRTYMTYLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N7O2/c1-6-18-38(19-7-2)28(31(39)40-8-3)10-9-20-35(4)22-26-11-13-27(14-12-26)23-37(24-29-32-15-16-33-29)25-30-34-17-21-36(30)5/h11-17,21,28H,6-10,18-20,22-25H2,1-5H3,(H,32,33).

What are the key properties of ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate?

ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate has a molecular weight of 551.78 g/mol, XLogP of 4.61, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate is sourced from PubChem (CID 58345780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).