[5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium

C45H53N6O7Rf- — CID 59088270

IUPAC[5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)NCCCCCCNC(=O)C(NCCCCCNOC(=O)C[CH2-])C(=O)NCCCCCCNCOCC.[Rf]
InChIInChI=1S/C45H53N6O7.Rf/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-39-57-45(55)50-37-29-23-22-28-36-49-44(54)42(47-34-30-25-31-38-51-58-41(52)5-2)43(53)48-35-27-21-20-26-33-46-40-56-6-3;/h1,42,46-47,51H,2,5-6,20-23,25-31,33-38,40H2,3H3,(H,48,53)(H,49,54)(H,50,55);/q-1;
InChIKeyDIFZHTXYEALHFM-UHFFFAOYSA-N
MW1056.95 g/mol
LogP1.67
Rot. Bonds28

About [5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium

[5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium (PubChem CID 59088270) has the molecular formula C45H53N6O7Rf- and a molecular weight of 1056.95 g/mol. Its IUPAC name is [5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium.

Molecular Properties

Compound Name[5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium
PubChem CID59088270
Molecular FormulaC45H53N6O7Rf-
Molecular Weight1056.95 g/mol
Exact Mass1056.52
IUPAC Name[5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)NCCCCCCNC(=O)C(NCCCCCNOC(=O)C[CH2-])C(=O)NCCCCCCNCOCC.[Rf]
InChIInChI=1S/C45H53N6O7.Rf/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-39-57-45(55)50-37-29-23-22-28-36-49-44(54)42(47-34-30-25-31-38-51-58-41(52)5-2)43(53)48-35-27-21-20-26-33-46-40-56-6-3;/h1,42,46-47,51H,2,5-6,20-23,25-31,33-38,40H2,3H3,(H,48,53)(H,49,54)(H,50,55);/q-1;
InChIKeyDIFZHTXYEALHFM-UHFFFAOYSA-N
XLogP1.67
TPSA168.15 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.95
LogP ≤ 51.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium?
The IUPAC name of [5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium (CID 59088270) is [5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium.
What is the SMILES notation for [5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium?
The canonical SMILES for [5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium is C#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)NCCCCCCNC(=O)C(NCCCCCNOC(=O)C[CH2-])C(=O)NCCCCCCNCOCC.[Rf].
What is the InChIKey of [5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium?
The InChIKey is DIFZHTXYEALHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N6O7.Rf/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-39-57-45(55)50-37-29-23-22-28-36-49-44(54)42(47-34-30-25-31-38-51-58-41(52)5-2)43(53)48-35-27-21-20-26-33-46-40-56-6-3;/h1,42,46-47,51H,2,5-6,20-23,25-31,33-38,40H2,3H3,(H,48,53)(H,49,54)(H,50,55);/q-1;.
What are the key properties of [5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium?
[5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium has a molecular weight of 1056.95 g/mol, XLogP of 1.67, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-[6-(ethoxymethylamino)hexylamino]-3-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium is sourced from PubChem (CID 59088270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).