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

C39H61N7O5 — CID 11643346

IUPAC1-cyclohexyloxycarbonyloxyethyl 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(C)OC(=O)OC1CCCCC1)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C39H61N7O5/c1-5-22-44(23-6-2)24-10-11-25-45(26-18-38(47)49-32(3)50-39(48)51-35-12-8-7-9-13-35)28-33-14-16-34(17-15-33)29-46(30-36-40-19-20-41-36)31-37-42-21-27-43(37)4/h14-17,19-21,27,32,35H,5-13,18,22-26,28-31H2,1-4H3,(H,40,41)
InChIKeyHZWXDTFSYJIYFN-UHFFFAOYSA-N
MW707.96 g/mol
LogP6.82
Rot. Bonds23

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

1-cyclohexyloxycarbonyloxyethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate (PubChem CID 11643346) has the molecular formula C39H61N7O5 and a molecular weight of 707.96 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
PubChem CID11643346
Molecular FormulaC39H61N7O5
Molecular Weight707.96 g/mol
Exact Mass707.47
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 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(C)OC(=O)OC1CCCCC1)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C39H61N7O5/c1-5-22-44(23-6-2)24-10-11-25-45(26-18-38(47)49-32(3)50-39(48)51-35-12-8-7-9-13-35)28-33-14-16-34(17-15-33)29-46(30-36-40-19-20-41-36)31-37-42-21-27-43(37)4/h14-17,19-21,27,32,35H,5-13,18,22-26,28-31H2,1-4H3,(H,40,41)
InChIKeyHZWXDTFSYJIYFN-UHFFFAOYSA-N
XLogP6.82
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.96
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate (CID 11643346) is 1-cyclohexyloxycarbonyloxyethyl 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 1-cyclohexyloxycarbonyloxyethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 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(C)OC(=O)OC1CCCCC1)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
The InChIKey is HZWXDTFSYJIYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N7O5/c1-5-22-44(23-6-2)24-10-11-25-45(26-18-38(47)49-32(3)50-39(48)51-35-12-8-7-9-13-35)28-33-14-16-34(17-15-33)29-46(30-36-40-19-20-41-36)31-37-42-21-27-43(37)4/h14-17,19-21,27,32,35H,5-13,18,22-26,28-31H2,1-4H3,(H,40,41).
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate?
1-cyclohexyloxycarbonyloxyethyl 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 707.96 g/mol, XLogP of 6.82, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 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 11643346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).