methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate

C31H49N7O2 — CID 11599263

IUPACmethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C31H49N7O2/c1-5-17-36(18-6-2)19-7-8-20-37(21-13-31(39)40-4)23-27-9-11-28(12-10-27)24-38(25-29-32-14-15-33-29)26-30-34-16-22-35(30)3/h9-12,14-16,22H,5-8,13,17-21,23-26H2,1-4H3,(H,32,33)
InChIKeyCYRLNYXWQXTHTL-UHFFFAOYSA-N
MW551.78 g/mol
LogP4.61
Rot. Bonds20

About methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate

methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate (PubChem CID 11599263) has the molecular formula C31H49N7O2 and a molecular weight of 551.78 g/mol. Its IUPAC name is methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
PubChem CID11599263
Molecular FormulaC31H49N7O2
Molecular Weight551.78 g/mol
Exact Mass551.39
IUPAC Namemethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C31H49N7O2/c1-5-17-36(18-6-2)19-7-8-20-37(21-13-31(39)40-4)23-27-9-11-28(12-10-27)24-38(25-29-32-14-15-33-29)26-30-34-16-22-35(30)3/h9-12,14-16,22H,5-8,13,17-21,23-26H2,1-4H3,(H,32,33)
InChIKeyCYRLNYXWQXTHTL-UHFFFAOYSA-N
XLogP4.61
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
The IUPAC name of methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate (CID 11599263) is methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate is CCCN(CCC)CCCCN(CCC(=O)OC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
The InChIKey is CYRLNYXWQXTHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N7O2/c1-5-17-36(18-6-2)19-7-8-20-37(21-13-31(39)40-4)23-27-9-11-28(12-10-27)24-38(25-29-32-14-15-33-29)26-30-34-16-22-35(30)3/h9-12,14-16,22H,5-8,13,17-21,23-26H2,1-4H3,(H,32,33).
What are the key properties of methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate has a molecular weight of 551.78 g/mol, XLogP of 4.61, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate is sourced from PubChem (CID 11599263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).