4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane

C47H91N5O — CID 143105120

IUPAC4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane
SMILESC=C(CC)CCCC(C)C.C=CN1C[C@H](C(C)(C)C)CC1C(=C)NC(CC1CCC1)C(=C)C(=C)N.CC.CC(NC(N)=O)C(C)(C)C.CCCC1CC1
InChIInChI=1S/C22H37N3.C10H20.C7H16N2O.C6H12.C2H6/c1-8-25-14-19(22(5,6)7)13-21(25)17(4)24-20(15(2)16(3)23)12-18-10-9-11-18;1-5-10(4)8-6-7-9(2)3;1-5(7(2,3)4)9-6(8)10;1-2-3-6-4-5-6;1-2/h8,18-21,24H,1-4,9-14,23H2,5-7H3;9H,4-8H2,1-3H3;5H,1-4H3,(H3,8,9,10);6H,2-5H2,1H3;1-2H3/t19-,20?,21?;;;;/m1..../s1
InChIKeyLLJGOJVHJWKMDT-KZXHXCJISA-N
MW742.28 g/mol
LogP12.65
Rot. Bonds16

About 4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane

4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane (PubChem CID 143105120) has the molecular formula C47H91N5O and a molecular weight of 742.28 g/mol. Its IUPAC name is 4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane.

Molecular Properties

Compound Name4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane
PubChem CID143105120
Molecular FormulaC47H91N5O
Molecular Weight742.28 g/mol
Exact Mass741.72
IUPAC Name4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane
SMILESC=C(CC)CCCC(C)C.C=CN1C[C@H](C(C)(C)C)CC1C(=C)NC(CC1CCC1)C(=C)C(=C)N.CC.CC(NC(N)=O)C(C)(C)C.CCCC1CC1
InChIInChI=1S/C22H37N3.C10H20.C7H16N2O.C6H12.C2H6/c1-8-25-14-19(22(5,6)7)13-21(25)17(4)24-20(15(2)16(3)23)12-18-10-9-11-18;1-5-10(4)8-6-7-9(2)3;1-5(7(2,3)4)9-6(8)10;1-2-3-6-4-5-6;1-2/h8,18-21,24H,1-4,9-14,23H2,5-7H3;9H,4-8H2,1-3H3;5H,1-4H3,(H3,8,9,10);6H,2-5H2,1H3;1-2H3/t19-,20?,21?;;;;/m1..../s1
InChIKeyLLJGOJVHJWKMDT-KZXHXCJISA-N
XLogP12.65
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.28
LogP ≤ 512.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane?
The IUPAC name of 4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane (CID 143105120) is 4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane.
What is the SMILES notation for 4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane?
The canonical SMILES for 4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane is C=C(CC)CCCC(C)C.C=CN1C[C@H](C(C)(C)C)CC1C(=C)NC(CC1CCC1)C(=C)C(=C)N.CC.CC(NC(N)=O)C(C)(C)C.CCCC1CC1.
What is the InChIKey of 4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane?
The InChIKey is LLJGOJVHJWKMDT-KZXHXCJISA-N. The full InChI is InChI=1S/C22H37N3.C10H20.C7H16N2O.C6H12.C2H6/c1-8-25-14-19(22(5,6)7)13-21(25)17(4)24-20(15(2)16(3)23)12-18-10-9-11-18;1-5-10(4)8-6-7-9(2)3;1-5(7(2,3)4)9-6(8)10;1-2-3-6-4-5-6;1-2/h8,18-21,24H,1-4,9-14,23H2,5-7H3;9H,4-8H2,1-3H3;5H,1-4H3,(H3,8,9,10);6H,2-5H2,1H3;1-2H3/t19-,20?,21?;;;;/m1..../s1.
What are the key properties of 4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane?
4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane has a molecular weight of 742.28 g/mol, XLogP of 12.65, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(4S)-4-tert-butyl-1-ethenylpyrrolidin-2-yl]ethenyl]-5-cyclobutyl-3-methylidenepent-1-ene-2,4-diamine;3,3-dimethylbutan-2-ylurea;ethane;2-methyl-6-methylideneoctane;propylcyclopropane is sourced from PubChem (CID 143105120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).