5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine

C39H67N5 — CID 143351007

IUPAC5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine
SMILESC=C(CC)CCC(NC(=C)NC(C(=C)N1CC2CC(C)(C)C2C1C(=C)NC(CC1CC1)C(=C)C(=C)N)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C39H67N5/c1-16-24(2)17-20-33(37(8,9)10)42-29(7)43-36(38(11,12)13)28(6)44-23-31-22-39(14,15)34(31)35(44)27(5)41-32(21-30-18-19-30)25(3)26(4)40/h30-36,41-43H,2-7,16-23,40H2,1,8-15H3
InChIKeySTRFPAHKPSZEMT-UHFFFAOYSA-N
MW606.00 g/mol
LogP8.37
Rot. Bonds17

About 5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine

5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine (PubChem CID 143351007) has the molecular formula C39H67N5 and a molecular weight of 606.00 g/mol. Its IUPAC name is 5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine.

Molecular Properties

Compound Name5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine
PubChem CID143351007
Molecular FormulaC39H67N5
Molecular Weight606.00 g/mol
Exact Mass605.54
IUPAC Name5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine
SMILESC=C(CC)CCC(NC(=C)NC(C(=C)N1CC2CC(C)(C)C2C1C(=C)NC(CC1CC1)C(=C)C(=C)N)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C39H67N5/c1-16-24(2)17-20-33(37(8,9)10)42-29(7)43-36(38(11,12)13)28(6)44-23-31-22-39(14,15)34(31)35(44)27(5)41-32(21-30-18-19-30)25(3)26(4)40/h30-36,41-43H,2-7,16-23,40H2,1,8-15H3
InChIKeySTRFPAHKPSZEMT-UHFFFAOYSA-N
XLogP8.37
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.00
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine?
The IUPAC name of 5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine (CID 143351007) is 5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine.
What is the SMILES notation for 5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine?
The canonical SMILES for 5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine is C=C(CC)CCC(NC(=C)NC(C(=C)N1CC2CC(C)(C)C2C1C(=C)NC(CC1CC1)C(=C)C(=C)N)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine?
The InChIKey is STRFPAHKPSZEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N5/c1-16-24(2)17-20-33(37(8,9)10)42-29(7)43-36(38(11,12)13)28(6)44-23-31-22-39(14,15)34(31)35(44)27(5)41-32(21-30-18-19-30)25(3)26(4)40/h30-36,41-43H,2-7,16-23,40H2,1,8-15H3.
What are the key properties of 5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine?
5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine has a molecular weight of 606.00 g/mol, XLogP of 8.37, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-N-[1-[3-[3-[1-[(2,2-dimethyl-6-methylideneoctan-3-yl)amino]ethenylamino]-4,4-dimethylpent-1-en-2-yl]-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine is sourced from PubChem (CID 143351007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).