1-(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)-1-prop-2-enylurea

C36H62N10O — CID 173271603

IUPAC1-(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)-1-prop-2-enylurea
SMILESC=CCN(C(N)=O)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C36H62N10O/c1-2-18-46(36(37)47)26-17-9-16-25-27(26)35-44-33-24-15-8-7-14-23(24)31(42-33)40-29-20-11-4-3-10-19(20)28(38-29)39-30-21-12-5-6-13-22(21)32(41-30)43-34(25)45-35/h2,19-35,38-45H,1,3-18H2,(H2,37,47)
InChIKeyRDZPEZQCAVVXST-UHFFFAOYSA-N
MW650.96 g/mol
LogP2.15
Rot. Bonds3

About 1-(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)-1-prop-2-enylurea

1-(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)-1-prop-2-enylurea (PubChem CID 173271603) has the molecular formula C36H62N10O and a molecular weight of 650.96 g/mol. Its IUPAC name is 1-(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)-1-prop-2-enylurea.

Molecular Properties

Compound Name1-(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)-1-prop-2-enylurea
PubChem CID173271603
Molecular FormulaC36H62N10O
Molecular Weight650.96 g/mol
Exact Mass650.51
IUPAC Name1-(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)-1-prop-2-enylurea
SMILESC=CCN(C(N)=O)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C36H62N10O/c1-2-18-46(36(37)47)26-17-9-16-25-27(26)35-44-33-24-15-8-7-14-23(24)31(42-33)40-29-20-11-4-3-10-19(20)28(38-29)39-30-21-12-5-6-13-22(21)32(41-30)43-34(25)45-35/h2,19-35,38-45H,1,3-18H2,(H2,37,47)
InChIKeyRDZPEZQCAVVXST-UHFFFAOYSA-N
XLogP2.15
TPSA142.57 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.96
LogP ≤ 52.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(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)-1-prop-2-enylurea 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
5-undec-10-enyl-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 173214279
3-[cyclopentyl(prop-2-enyl)amino]-3-oxopropanoic acid
CID 62230761
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
5-(chloromethyl)-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 173406818
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
N-cyclopentyl-N-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66469773
1-(aminomethyl)-N-cyclopentyl-N-prop-2-enylcyclobutane-1-carboxamide
CID 113311622
(2S)-2-amino-N-cyclopentyl-N-prop-2-enylpropanamide
CID 61145863
3-amino-N-cyclopentyl-N-prop-2-enyl-1H-1,2,4-triazole-5-carboxamide
CID 62793173
2-hydroxyethyl N-cyclopentyl-N-prop-2-enylcarbamate
CID 79345819
2-amino-N-cyclopentyl-2-ethyl-N-prop-2-enylbutanamide
CID 79814024

Frequently Asked Questions

What is the IUPAC name of 1-(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)-1-prop-2-enylurea?
The IUPAC name of 1-(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)-1-prop-2-enylurea (CID 173271603) is 1-(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)-1-prop-2-enylurea.
What is the SMILES notation for 1-(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)-1-prop-2-enylurea?
The canonical SMILES for 1-(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)-1-prop-2-enylurea is C=CCN(C(N)=O)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 1-(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)-1-prop-2-enylurea?
The InChIKey is RDZPEZQCAVVXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N10O/c1-2-18-46(36(37)47)26-17-9-16-25-27(26)35-44-33-24-15-8-7-14-23(24)31(42-33)40-29-20-11-4-3-10-19(20)28(38-29)39-30-21-12-5-6-13-22(21)32(41-30)43-34(25)45-35/h2,19-35,38-45H,1,3-18H2,(H2,37,47).
What are the key properties of 1-(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)-1-prop-2-enylurea?
1-(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)-1-prop-2-enylurea has a molecular weight of 650.96 g/mol, XLogP of 2.15, 3 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(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)-1-prop-2-enylurea is sourced from PubChem (CID 173271603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).