(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate

C34H49N7O5 — CID 11614334

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OCc1oc(=O)oc1C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C34H49N7O5/c1-4-17-39(18-5-2)19-6-7-20-40(21-12-33(42)44-26-30-27(3)45-34(43)46-30)22-28-8-10-29(11-9-28)23-41(24-31-35-13-14-36-31)25-32-37-15-16-38-32/h8-11,13-16H,4-7,12,17-26H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyIEOGRYQAJUNVOT-UHFFFAOYSA-N
MW635.81 g/mol
LogP5.03
Rot. Bonds22

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate (PubChem CID 11614334) has the molecular formula C34H49N7O5 and a molecular weight of 635.81 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
PubChem CID11614334
Molecular FormulaC34H49N7O5
Molecular Weight635.81 g/mol
Exact Mass635.38
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OCc1oc(=O)oc1C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C34H49N7O5/c1-4-17-39(18-5-2)19-6-7-20-40(21-12-33(42)44-26-30-27(3)45-34(43)46-30)22-28-8-10-29(11-9-28)23-41(24-31-35-13-14-36-31)25-32-37-15-16-38-32/h8-11,13-16H,4-7,12,17-26H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyIEOGRYQAJUNVOT-UHFFFAOYSA-N
XLogP5.03
TPSA136.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate (CID 11614334) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate is CCCN(CCC)CCCCN(CCC(=O)OCc1oc(=O)oc1C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
The InChIKey is IEOGRYQAJUNVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O5/c1-4-17-39(18-5-2)19-6-7-20-40(21-12-33(42)44-26-30-27(3)45-34(43)46-30)22-28-8-10-29(11-9-28)23-41(24-31-35-13-14-36-31)25-32-37-15-16-38-32/h8-11,13-16H,4-7,12,17-26H2,1-3H3,(H,35,36)(H,37,38).
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate has a molecular weight of 635.81 g/mol, XLogP of 5.03, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate is sourced from PubChem (CID 11614334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).