[propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate

C40H71N11O2 — CID 175240032

IUPAC[propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate
SMILESCC(C)/N=C(\N)N(OC(=O)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)C(C)C
InChIInChI=1S/C40H71N11O2/c1-20(2)42-40(41)51(21(3)4)53-39(52)29-19-11-18-28-30(29)38-49-36-27-17-10-9-16-26(27)34(47-36)45-32-23-13-6-5-12-22(23)31(43-32)44-33-24-14-7-8-15-25(24)35(46-33)48-37(28)50-38/h20-38,43-50H,5-19H2,1-4H3,(H2,41,42)
InChIKeyNEXQPVWENBQVAV-UHFFFAOYSA-N
MW738.08 g/mol
LogP2.72
Rot. Bonds3

About [propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate

[propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate (PubChem CID 175240032) has the molecular formula C40H71N11O2 and a molecular weight of 738.08 g/mol. Its IUPAC name is [propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate.

Molecular Properties

Compound Name[propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate
PubChem CID175240032
Molecular FormulaC40H71N11O2
Molecular Weight738.08 g/mol
Exact Mass737.58
IUPAC Name[propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate
SMILESCC(C)/N=C(\N)N(OC(=O)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)C(C)C
InChIInChI=1S/C40H71N11O2/c1-20(2)42-40(41)51(21(3)4)53-39(52)29-19-11-18-28-30(29)38-49-36-27-17-10-9-16-26(27)34(47-36)45-32-23-13-6-5-12-22(23)31(43-32)44-33-24-14-7-8-15-25(24)35(46-33)48-37(28)50-38/h20-38,43-50H,5-19H2,1-4H3,(H2,41,42)
InChIKeyNEXQPVWENBQVAV-UHFFFAOYSA-N
XLogP2.72
TPSA164.16 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.08
LogP ≤ 52.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate with MolForge

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Related Compounds

bis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)methanone
CID 174259267
heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium
CID 173461347
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylic acid;rhodium
CID 173461760
nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate
CID 174574602
5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 174366624
cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate
CID 174523809
cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl sulfamate
CID 174991410
6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol
CID 173320181
alumane;hydroxy-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yloxy)-oxophosphanium
CID 175177199
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl hydrogen sulfite
CID 173372422
CID 173331089
CID 173331089
5,6,7,8-tetra(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173295905

Frequently Asked Questions

What is the IUPAC name of [propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate?
The IUPAC name of [propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate (CID 175240032) is [propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate.
What is the SMILES notation for [propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate?
The canonical SMILES for [propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate is CC(C)/N=C(\N)N(OC(=O)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)C(C)C.
What is the InChIKey of [propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate?
The InChIKey is NEXQPVWENBQVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71N11O2/c1-20(2)42-40(41)51(21(3)4)53-39(52)29-19-11-18-28-30(29)38-49-36-27-17-10-9-16-26(27)34(47-36)45-32-23-13-6-5-12-22(23)31(43-32)44-33-24-14-7-8-15-25(24)35(46-33)48-37(28)50-38/h20-38,43-50H,5-19H2,1-4H3,(H2,41,42).
What are the key properties of [propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate?
[propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate has a molecular weight of 738.08 g/mol, XLogP of 2.72, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [propan-2-yl-(N'-propan-2-ylcarbamimidoyl)amino] 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate is sourced from PubChem (CID 175240032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).