(3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine

C28H44FN3 — CID 134187723

IUPAC(3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine
SMILESC=C/C(C)=C\C(=C/C)NC(=C)/C(C=C)=C\C(F)=C(/C)NC(C)[C@H](C)NC(=C)CC(C)(C)C
InChIInChI=1S/C28H44FN3/c1-13-19(4)16-26(15-3)32-23(8)25(14-2)17-27(29)24(9)31-22(7)21(6)30-20(5)18-28(10,11)12/h13-17,21-22,30-32H,1-2,5,8,18H2,3-4,6-7,9-12H3/b19-16-,25-17-,26-15+,27-24-/t21-,22?/m0/s1
InChIKeyPNRKKFPJIJVJOA-NJFBZFNUSA-N
MW441.68 g/mol
LogP7.35
Rot. Bonds13

About (3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine

(3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine (PubChem CID 134187723) has the molecular formula C28H44FN3 and a molecular weight of 441.68 g/mol. Its IUPAC name is (3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine.

Molecular Properties

Compound Name(3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine
PubChem CID134187723
Molecular FormulaC28H44FN3
Molecular Weight441.68 g/mol
Exact Mass441.35
IUPAC Name(3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine
SMILESC=C/C(C)=C\C(=C/C)NC(=C)/C(C=C)=C\C(F)=C(/C)NC(C)[C@H](C)NC(=C)CC(C)(C)C
InChIInChI=1S/C28H44FN3/c1-13-19(4)16-26(15-3)32-23(8)25(14-2)17-27(29)24(9)31-22(7)21(6)30-20(5)18-28(10,11)12/h13-17,21-22,30-32H,1-2,5,8,18H2,3-4,6-7,9-12H3/b19-16-,25-17-,26-15+,27-24-/t21-,22?/m0/s1
InChIKeyPNRKKFPJIJVJOA-NJFBZFNUSA-N
XLogP7.35
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.68
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine?
The IUPAC name of (3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine (CID 134187723) is (3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine.
What is the SMILES notation for (3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine?
The canonical SMILES for (3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine is C=C/C(C)=C\C(=C/C)NC(=C)/C(C=C)=C\C(F)=C(/C)NC(C)[C@H](C)NC(=C)CC(C)(C)C.
What is the InChIKey of (3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine?
The InChIKey is PNRKKFPJIJVJOA-NJFBZFNUSA-N. The full InChI is InChI=1S/C28H44FN3/c1-13-19(4)16-26(15-3)32-23(8)25(14-2)17-27(29)24(9)31-22(7)21(6)30-20(5)18-28(10,11)12/h13-17,21-22,30-32H,1-2,5,8,18H2,3-4,6-7,9-12H3/b19-16-,25-17-,26-15+,27-24-/t21-,22?/m0/s1.
What are the key properties of (3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine?
(3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine has a molecular weight of 441.68 g/mol, XLogP of 7.35, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine is sourced from PubChem (CID 134187723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).