(E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide

C28H36N2O7 — CID 162981230

IUPAC(E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide
SMILESCC[C@H](C)CC/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O
InChIInChI=1S/C28H36N2O7/c1-4-18(2)10-9-11-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)15-8-6-5-7-12-25(35)30-26-21(31)13-14-22(26)32/h5-8,11-12,15,17-18,24,31,34,37H,4,9-10,13-14,16H2,1-3H3,(H,29,36)(H,30,35)/b6-5+,12-7+,15-8+,19-11+/t18-,24+,28-/m0/s1
InChIKeyLTZQMADYCMVTKI-NKPOUGTHSA-N
MW512.60 g/mol
LogP2.74
Rot. Bonds11

About (E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide

(E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide (PubChem CID 162981230) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is (E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide.

Molecular Properties

Compound Name(E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide
PubChem CID162981230
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name(E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide
SMILESCC[C@H](C)CC/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O
InChIInChI=1S/C28H36N2O7/c1-4-18(2)10-9-11-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)15-8-6-5-7-12-25(35)30-26-21(31)13-14-22(26)32/h5-8,11-12,15,17-18,24,31,34,37H,4,9-10,13-14,16H2,1-3H3,(H,29,36)(H,30,35)/b6-5+,12-7+,15-8+,19-11+/t18-,24+,28-/m0/s1
InChIKeyLTZQMADYCMVTKI-NKPOUGTHSA-N
XLogP2.74
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide?
The IUPAC name of (E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide (CID 162981230) is (E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide.
What is the SMILES notation for (E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide?
The canonical SMILES for (E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide is CC[C@H](C)CC/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O.
What is the InChIKey of (E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide?
The InChIKey is LTZQMADYCMVTKI-NKPOUGTHSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-4-18(2)10-9-11-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)15-8-6-5-7-12-25(35)30-26-21(31)13-14-22(26)32/h5-8,11-12,15,17-18,24,31,34,37H,4,9-10,13-14,16H2,1-3H3,(H,29,36)(H,30,35)/b6-5+,12-7+,15-8+,19-11+/t18-,24+,28-/m0/s1.
What are the key properties of (E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide?
(E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide has a molecular weight of 512.60 g/mol, XLogP of 2.74, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide is sourced from PubChem (CID 162981230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).