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

C61H47N6O8Rf- — CID 59088274

IUPAC[5-[[1,3-bis[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)NCCCCCCNC(=O)OC#CC#CC#CC#CC#CC#CC#CC#CC#C.[Rf]
InChIInChI=1S/C61H47N6O8.Rf/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-73-60(71)65-51-42-35-33-40-49-63-58(69)57(62-48-44-39-45-53-67-75-56(68)6-3)59(70)64-50-41-34-36-43-52-66-61(72)74-55-47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h1-2,57,62,67H,3,6,33-36,39-45,48-53H2,(H,63,69)(H,64,70)(H,65,71)(H,66,72);/q-1;
InChIKeyVBKISMFQNVITBW-UHFFFAOYSA-N
MW1259.08 g/mol
LogP1.43
Rot. Bonds25

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

[5-[[1,3-bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium (PubChem CID 59088274) has the molecular formula C61H47N6O8Rf- and a molecular weight of 1259.08 g/mol. Its IUPAC name is [5-[[1,3-bis[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-[[1,3-bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium
PubChem CID59088274
Molecular FormulaC61H47N6O8Rf-
Molecular Weight1259.08 g/mol
Exact Mass1258.47
IUPAC Name[5-[[1,3-bis[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)NCCCCCCNC(=O)OC#CC#CC#CC#CC#CC#CC#CC#CC#C.[Rf]
InChIInChI=1S/C61H47N6O8.Rf/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-73-60(71)65-51-42-35-33-40-49-63-58(69)57(62-48-44-39-45-53-67-75-56(68)6-3)59(70)64-50-41-34-36-43-52-66-61(72)74-55-47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h1-2,57,62,67H,3,6,33-36,39-45,48-53H2,(H,63,69)(H,64,70)(H,65,71)(H,66,72);/q-1;
InChIKeyVBKISMFQNVITBW-UHFFFAOYSA-N
XLogP1.43
TPSA185.22 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.08
LogP ≤ 51.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-[[1,3-bis[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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Related Compounds

[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
ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate
CID 59068735
octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate
CID 20743580
octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate
CID 59095543
ethynyl N-dodecylcarbamate
CID 163284724
CID 159786462
CID 159786462
1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
CID 3089827
3-iodoprop-1-ynyl N-hexylcarbamate
CID 142657614
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
prop-1-ynyl N-butylcarbamate
CID 22253646
prop-2-ynyl N-[6-(methylamino)hexyl]carbamate
CID 145294599
2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate
CID 89114642

Frequently Asked Questions

What is the IUPAC name of [5-[[1,3-bis[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-[[1,3-bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium (CID 59088274) is [5-[[1,3-bis[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-[[1,3-bis[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-[[1,3-bis[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)NCCCCCCNC(=O)OC#CC#CC#CC#CC#CC#CC#CC#CC#C.[Rf].
What is the InChIKey of [5-[[1,3-bis[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 VBKISMFQNVITBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47N6O8.Rf/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-73-60(71)65-51-42-35-33-40-49-63-58(69)57(62-48-44-39-45-53-67-75-56(68)6-3)59(70)64-50-41-34-36-43-52-66-61(72)74-55-47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h1-2,57,62,67H,3,6,33-36,39-45,48-53H2,(H,63,69)(H,64,70)(H,65,71)(H,66,72);/q-1;.
What are the key properties of [5-[[1,3-bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylamino]-1,3-dioxopropan-2-yl]amino]pentylamino] propanoate;rutherfordium?
[5-[[1,3-bis[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 1259.08 g/mol, XLogP of 1.43, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1,3-bis[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 59088274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).