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

C28H36N2O7 — CID 85129991

IUPACN-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide
SMILESCCCCC(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C(O)CC1=O
InChIInChI=1S/C28H36N2O7/c1-4-5-10-18(2)15-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)14-9-7-6-8-11-25(35)30-26-21(31)12-13-22(26)32/h6-9,11,14-15,17-18,24,31,34,37H,4-5,10,12-13,16H2,1-3H3,(H,29,36)(H,30,35)
InChIKeyCCZRQXWCDVXNHR-UHFFFAOYSA-N
MW512.60 g/mol
LogP2.74
Rot. Bonds11

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

N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide (PubChem CID 85129991) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide
PubChem CID85129991
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC NameN-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide
SMILESCCCCC(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C(O)CC1=O
InChIInChI=1S/C28H36N2O7/c1-4-5-10-18(2)15-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)14-9-7-6-8-11-25(35)30-26-21(31)12-13-22(26)32/h6-9,11,14-15,17-18,24,31,34,37H,4-5,10,12-13,16H2,1-3H3,(H,29,36)(H,30,35)
InChIKeyCCZRQXWCDVXNHR-UHFFFAOYSA-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 N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide with MolForge

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Related Compounds

Manumycin
CID 6438330
(2E,4E,6R)-N-[(1S,5R,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide
CID 11981008
(2E,4E)-N-[5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide
CID 5387246
Daryamide A
CID 16099480
U 56407
CID 6439820
Tmc-1 C
CID 10030158
Tmc-1 D
CID 10098804
Tmc-1 A
CID 10391691
Tmc-1 B
CID 10481513
EI-1511-3
CID 10696525
EI-1625-2
CID 10743861
EI-1511-5
CID 10792075

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide?
The IUPAC name of N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide (CID 85129991) is N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide.
What is the SMILES notation for N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide?
The canonical SMILES for N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide is CCCCC(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C(O)CC1=O.
What is the InChIKey of N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide?
The InChIKey is CCZRQXWCDVXNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-4-5-10-18(2)15-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)14-9-7-6-8-11-25(35)30-26-21(31)12-13-22(26)32/h6-9,11,14-15,17-18,24,31,34,37H,4-5,10,12-13,16H2,1-3H3,(H,29,36)(H,30,35).
What are the key properties of N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide?
N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-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 N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide is sourced from PubChem (CID 85129991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).