(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide

C19H32N2O6 — CID 71615075

IUPAC(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C1CCCC1
InChIInChI=1S/C19H32N2O6/c1-27-17(19(26)21-13-8-4-5-11-20-18(13)25)16(24)15(23)14(22)10-9-12-6-2-3-7-12/h9-10,12-17,22-24H,2-8,11H2,1H3,(H,20,25)(H,21,26)/b10-9+/t13-,14+,15-,16+,17+/m0/s1
InChIKeyQDBBUTSZLJSFDJ-FGCKODAMSA-N
MW384.47 g/mol
LogP-0.38
Rot. Bonds8

About (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide

(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide (PubChem CID 71615075) has the molecular formula C19H32N2O6 and a molecular weight of 384.47 g/mol. Its IUPAC name is (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide.

Molecular Properties

Compound Name(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide
PubChem CID71615075
Molecular FormulaC19H32N2O6
Molecular Weight384.47 g/mol
Exact Mass384.23
IUPAC Name(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C1CCCC1
InChIInChI=1S/C19H32N2O6/c1-27-17(19(26)21-13-8-4-5-11-20-18(13)25)16(24)15(23)14(22)10-9-12-6-2-3-7-12/h9-10,12-17,22-24H,2-8,11H2,1H3,(H,20,25)(H,21,26)/b10-9+/t13-,14+,15-,16+,17+/m0/s1
InChIKeyQDBBUTSZLJSFDJ-FGCKODAMSA-N
XLogP-0.38
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide?
The IUPAC name of (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide (CID 71615075) is (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide.
What is the SMILES notation for (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide?
The canonical SMILES for (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide is CO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C1CCCC1.
What is the InChIKey of (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide?
The InChIKey is QDBBUTSZLJSFDJ-FGCKODAMSA-N. The full InChI is InChI=1S/C19H32N2O6/c1-27-17(19(26)21-13-8-4-5-11-20-18(13)25)16(24)15(23)14(22)10-9-12-6-2-3-7-12/h9-10,12-17,22-24H,2-8,11H2,1H3,(H,20,25)(H,21,26)/b10-9+/t13-,14+,15-,16+,17+/m0/s1.
What are the key properties of (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide?
(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide has a molecular weight of 384.47 g/mol, XLogP of -0.38, 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)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide is sourced from PubChem (CID 71615075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).