(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide

C17H30N2O6 — CID 6444155

IUPAC(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
InChIInChI=1S/C17H30N2O6/c1-10(2)7-8-12(20)13(21)14(22)15(25-3)17(24)19-11-6-4-5-9-18-16(11)23/h7-8,10-15,20-22H,4-6,9H2,1-3H3,(H,18,23)(H,19,24)/b8-7+/t11-,12+,13-,14+,15+/m0/s1
InChIKeyQBOZJYBWSKZELU-XMBAGFDESA-N
MW358.44 g/mol
LogP-0.92
Rot. Bonds8

About (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide

(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide (PubChem CID 6444155) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide.

Molecular Properties

Compound Name(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide
PubChem CID6444155
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
InChIInChI=1S/C17H30N2O6/c1-10(2)7-8-12(20)13(21)14(22)15(25-3)17(24)19-11-6-4-5-9-18-16(11)23/h7-8,10-15,20-22H,4-6,9H2,1-3H3,(H,18,23)(H,19,24)/b8-7+/t11-,12+,13-,14+,15+/m0/s1
InChIKeyQBOZJYBWSKZELU-XMBAGFDESA-N
XLogP-0.92
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide with MolForge

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Launch Full Analysis

Related Compounds

Bengamide A
CID 10077016
Bengamide B
CID 6444128
Laf-389
CID 9892113
[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate
CID 10650951
Bengamide Z
CID 6476095
(E,2r,3r,4s,5r)-N-(2-Azanyl-2-Oxidanylidene-Ethyl)-2-Methoxy-8,8-Dimethyl-3,4,5-Tris(Oxidanyl)non-6-Enamide
CID 51035427
(2R,3R,4S,5R,6E)-3,4,5-Trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxo-3-azepanyl]-2-methoxy-8,8-dimethyl-6-nonenamide
CID 448235
Bengamide L
CID 6476096
tridecyl (3S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepane-3-carboxylate
CID 44347672
(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide
CID 71615075
[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate
CID 10006629
(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-(2-oxoazepan-3-yl)non-6-enamide
CID 44347653

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide?
The IUPAC name of (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide (CID 6444155) is (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide.
What is the SMILES notation for (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide?
The canonical SMILES for (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide is CO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C.
What is the InChIKey of (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide?
The InChIKey is QBOZJYBWSKZELU-XMBAGFDESA-N. The full InChI is InChI=1S/C17H30N2O6/c1-10(2)7-8-12(20)13(21)14(22)15(25-3)17(24)19-11-6-4-5-9-18-16(11)23/h7-8,10-15,20-22H,4-6,9H2,1-3H3,(H,18,23)(H,19,24)/b8-7+/t11-,12+,13-,14+,15+/m0/s1.
What are the key properties of (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide?
(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide has a molecular weight of 358.44 g/mol, XLogP of -0.92, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide is sourced from PubChem (CID 6444155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).