5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine

C39H66N4 — CID 143352173

IUPAC5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine
SMILESC=C(CC)CCC(NC(=C)NC(C(=C)C1CC2C(C1C(=C)NC(CC1CCC1)C(=C)C(=C)N)C2(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C39H66N4/c1-15-24(4)19-20-33(23(2)3)42-29(9)43-37(38(10,11)12)26(6)31-22-32-36(39(32,13)14)35(31)28(8)41-34(25(5)27(7)40)21-30-17-16-18-30/h23,30-37,41-43H,4-9,15-22,40H2,1-3,10-14H3
InChIKeyKORXTYNJLMKGRN-UHFFFAOYSA-N
MW590.99 g/mol
LogP8.98
Rot. Bonds18

About 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine

5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine (PubChem CID 143352173) has the molecular formula C39H66N4 and a molecular weight of 590.99 g/mol. Its IUPAC name is 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine.

Molecular Properties

Compound Name5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine
PubChem CID143352173
Molecular FormulaC39H66N4
Molecular Weight590.99 g/mol
Exact Mass590.53
IUPAC Name5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine
SMILESC=C(CC)CCC(NC(=C)NC(C(=C)C1CC2C(C1C(=C)NC(CC1CCC1)C(=C)C(=C)N)C2(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C39H66N4/c1-15-24(4)19-20-33(23(2)3)42-29(9)43-37(38(10,11)12)26(6)31-22-32-36(39(32,13)14)35(31)28(8)41-34(25(5)27(7)40)21-30-17-16-18-30/h23,30-37,41-43H,4-9,15-22,40H2,1-3,10-14H3
InChIKeyKORXTYNJLMKGRN-UHFFFAOYSA-N
XLogP8.98
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.99
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine?
The IUPAC name of 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine (CID 143352173) is 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine.
What is the SMILES notation for 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine?
The canonical SMILES for 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine is C=C(CC)CCC(NC(=C)NC(C(=C)C1CC2C(C1C(=C)NC(CC1CCC1)C(=C)C(=C)N)C2(C)C)C(C)(C)C)C(C)C.
What is the InChIKey of 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine?
The InChIKey is KORXTYNJLMKGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N4/c1-15-24(4)19-20-33(23(2)3)42-29(9)43-37(38(10,11)12)26(6)31-22-32-36(39(32,13)14)35(31)28(8)41-34(25(5)27(7)40)21-30-17-16-18-30/h23,30-37,41-43H,4-9,15-22,40H2,1-3,10-14H3.
What are the key properties of 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine?
5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine has a molecular weight of 590.99 g/mol, XLogP of 8.98, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2-methyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine is sourced from PubChem (CID 143352173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).