(2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide

C31H40N2O7 — CID 58017777

IUPAC(2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide
SMILESCCCCC(C)/C=C(C)/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/C31H40N2O7/c1-5-6-11-20(2)16-21(3)17-22(4)30(39)32-23-19-31(40,27(37)18-26(23)36)15-10-8-7-9-12-28(38)33-29-24(34)13-14-25(29)35/h7-10,12,15-17,19-20,27,34,37,40H,5-6,11,13-14,18H2,1-4H3,(H,32,39)(H,33,38)/b8-7+,12-9+,15-10+,21-16+,22-17+/t20?,27-,31+/m1/s1
InChIKeyVUBKFRUSHLYSFD-JLUMCTDQSA-N
MW552.67 g/mol
LogP3.69
Rot. Bonds12

About (2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide

(2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide (PubChem CID 58017777) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is (2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide
PubChem CID58017777
Molecular FormulaC31H40N2O7
Molecular Weight552.67 g/mol
Exact Mass552.28
IUPAC Name(2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide
SMILESCCCCC(C)/C=C(C)/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/C31H40N2O7/c1-5-6-11-20(2)16-21(3)17-22(4)30(39)32-23-19-31(40,27(37)18-26(23)36)15-10-8-7-9-12-28(38)33-29-24(34)13-14-25(29)35/h7-10,12,15-17,19-20,27,34,37,40H,5-6,11,13-14,18H2,1-4H3,(H,32,39)(H,33,38)/b8-7+,12-9+,15-10+,21-16+,22-17+/t20?,27-,31+/m1/s1
InChIKeyVUBKFRUSHLYSFD-JLUMCTDQSA-N
XLogP3.69
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 53.69
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 (2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide?
The IUPAC name of (2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide (CID 58017777) is (2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide is CCCCC(C)/C=C(C)/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 (2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide?
The InChIKey is VUBKFRUSHLYSFD-JLUMCTDQSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-5-6-11-20(2)16-21(3)17-22(4)30(39)32-23-19-31(40,27(37)18-26(23)36)15-10-8-7-9-12-28(38)33-29-24(34)13-14-25(29)35/h7-10,12,15-17,19-20,27,34,37,40H,5-6,11,13-14,18H2,1-4H3,(H,32,39)(H,33,38)/b8-7+,12-9+,15-10+,21-16+,22-17+/t20?,27-,31+/m1/s1.
What are the key properties of (2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide?
(2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide has a molecular weight of 552.67 g/mol, XLogP of 3.69, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-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]-2,4,6-trimethyldeca-2,4-dienamide is sourced from PubChem (CID 58017777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).