5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine

C39H70N4 — CID 143105151

IUPAC5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine
SMILESC=C(NC(C(=C)CC[C@H]1[C@@H](C(C)C(=C)NC(CC2CCC2)C(=C)C(=C)N)C1(C)CCC)C(C)(C)C)NC(C)C(C)(C)CC
InChIInChI=1S/C39H70N4/c1-16-23-39(15)33(35(39)27(5)29(7)41-34(26(4)28(6)40)24-32-19-18-20-32)22-21-25(3)36(37(10,11)12)43-31(9)42-30(8)38(13,14)17-2/h27,30,32-36,41-43H,3-4,6-7,9,16-24,40H2,1-2,5,8,10-15H3/t27?,30?,33-,34?,35+,36?,39?/m0/s1
InChIKeyUWJPWPXISQNMFU-BRLOPWJCSA-N
MW595.02 g/mol
LogP9.59
Rot. Bonds20

About 5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine

5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine (PubChem CID 143105151) has the molecular formula C39H70N4 and a molecular weight of 595.02 g/mol. Its IUPAC name is 5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine.

Molecular Properties

Compound Name5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine
PubChem CID143105151
Molecular FormulaC39H70N4
Molecular Weight595.02 g/mol
Exact Mass594.56
IUPAC Name5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine
SMILESC=C(NC(C(=C)CC[C@H]1[C@@H](C(C)C(=C)NC(CC2CCC2)C(=C)C(=C)N)C1(C)CCC)C(C)(C)C)NC(C)C(C)(C)CC
InChIInChI=1S/C39H70N4/c1-16-23-39(15)33(35(39)27(5)29(7)41-34(26(4)28(6)40)24-32-19-18-20-32)22-21-25(3)36(37(10,11)12)43-31(9)42-30(8)38(13,14)17-2/h27,30,32-36,41-43H,3-4,6-7,9,16-24,40H2,1-2,5,8,10-15H3/t27?,30?,33-,34?,35+,36?,39?/m0/s1
InChIKeyUWJPWPXISQNMFU-BRLOPWJCSA-N
XLogP9.59
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.02
LogP ≤ 59.59
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 5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine?
The IUPAC name of 5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine (CID 143105151) is 5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine.
What is the SMILES notation for 5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine?
The canonical SMILES for 5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine is C=C(NC(C(=C)CC[C@H]1[C@@H](C(C)C(=C)NC(CC2CCC2)C(=C)C(=C)N)C1(C)CCC)C(C)(C)C)NC(C)C(C)(C)CC.
What is the InChIKey of 5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine?
The InChIKey is UWJPWPXISQNMFU-BRLOPWJCSA-N. The full InChI is InChI=1S/C39H70N4/c1-16-23-39(15)33(35(39)27(5)29(7)41-34(26(4)28(6)40)24-32-19-18-20-32)22-21-25(3)36(37(10,11)12)43-31(9)42-30(8)38(13,14)17-2/h27,30,32-36,41-43H,3-4,6-7,9,16-24,40H2,1-2,5,8,10-15H3/t27?,30?,33-,34?,35+,36?,39?/m0/s1.
What are the key properties of 5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine?
5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine has a molecular weight of 595.02 g/mol, XLogP of 9.59, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-4-N-[3-[(1S,3S)-3-[4-[1-(3,3-dimethylpentan-2-ylamino)ethenylamino]-5,5-dimethyl-3-methylidenehexyl]-2-methyl-2-propylcyclopropyl]but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine is sourced from PubChem (CID 143105151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).