(3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine

C30H49FN4 — CID 134187771

IUPAC(3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine
SMILESC=C/C(=C\C(C)=C(/C)CC)N/C(C)=C(/C=C(/F)C(=C)NC(C)[C@H](C)NC(=C)CC(C)(C)C)C(=C)N
InChIInChI=1S/C30H49FN4/c1-14-19(3)20(4)16-27(15-2)35-25(9)28(22(6)32)17-29(31)26(10)34-24(8)23(7)33-21(5)18-30(11,12)13/h15-17,23-24,33-35H,2,5-6,10,14,18,32H2,1,3-4,7-9,11-13H3/b20-19+,27-16+,28-25-,29-17+/t23-,24?/m0/s1
InChIKeyGHRKFCVNJBTOPG-KLPOWLIGSA-N
MW484.75 g/mol
LogP7.41
Rot. Bonds14

About (3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine

(3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine (PubChem CID 134187771) has the molecular formula C30H49FN4 and a molecular weight of 484.75 g/mol. Its IUPAC name is (3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine.

Molecular Properties

Compound Name(3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine
PubChem CID134187771
Molecular FormulaC30H49FN4
Molecular Weight484.75 g/mol
Exact Mass484.39
IUPAC Name(3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine
SMILESC=C/C(=C\C(C)=C(/C)CC)N/C(C)=C(/C=C(/F)C(=C)NC(C)[C@H](C)NC(=C)CC(C)(C)C)C(=C)N
InChIInChI=1S/C30H49FN4/c1-14-19(3)20(4)16-27(15-2)35-25(9)28(22(6)32)17-29(31)26(10)34-24(8)23(7)33-21(5)18-30(11,12)13/h15-17,23-24,33-35H,2,5-6,10,14,18,32H2,1,3-4,7-9,11-13H3/b20-19+,27-16+,28-25-,29-17+/t23-,24?/m0/s1
InChIKeyGHRKFCVNJBTOPG-KLPOWLIGSA-N
XLogP7.41
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.75
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine?
The IUPAC name of (3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine (CID 134187771) is (3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine.
What is the SMILES notation for (3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine?
The canonical SMILES for (3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine is C=C/C(=C\C(C)=C(/C)CC)N/C(C)=C(/C=C(/F)C(=C)NC(C)[C@H](C)NC(=C)CC(C)(C)C)C(=C)N.
What is the InChIKey of (3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine?
The InChIKey is GHRKFCVNJBTOPG-KLPOWLIGSA-N. The full InChI is InChI=1S/C30H49FN4/c1-14-19(3)20(4)16-27(15-2)35-25(9)28(22(6)32)17-29(31)26(10)34-24(8)23(7)33-21(5)18-30(11,12)13/h15-17,23-24,33-35H,2,5-6,10,14,18,32H2,1,3-4,7-9,11-13H3/b20-19+,27-16+,28-25-,29-17+/t23-,24?/m0/s1.
What are the key properties of (3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine?
(3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine has a molecular weight of 484.75 g/mol, XLogP of 7.41, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine is sourced from PubChem (CID 134187771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).