(2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide

C21H39FN2O6 — CID 142528797

IUPAC(2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide
SMILESCCC1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCCF)CCN2)[C@@H](C)O)C(O)C(O)[C@H]1O
InChIInChI=1S/C21H39FN2O6/c1-3-15-17(26)18(27)19(28)20(30-15)16(12(2)25)24-21(29)14-8-7-13(9-11-23-14)6-4-5-10-22/h12-20,23,25-28H,3-11H2,1-2H3,(H,24,29)/t12-,13+,14+,15?,16-,17+,18?,19?,20-/m1/s1
InChIKeyMCJOBDVZTOYYEM-ZKMPEOIKSA-N
MW434.55 g/mol
LogP0.01
Rot. Bonds9

About (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide

(2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide (PubChem CID 142528797) has the molecular formula C21H39FN2O6 and a molecular weight of 434.55 g/mol. Its IUPAC name is (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide
PubChem CID142528797
Molecular FormulaC21H39FN2O6
Molecular Weight434.55 g/mol
Exact Mass434.28
IUPAC Name(2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide
SMILESCCC1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCCF)CCN2)[C@@H](C)O)C(O)C(O)[C@H]1O
InChIInChI=1S/C21H39FN2O6/c1-3-15-17(26)18(27)19(28)20(30-15)16(12(2)25)24-21(29)14-8-7-13(9-11-23-14)6-4-5-10-22/h12-20,23,25-28H,3-11H2,1-2H3,(H,24,29)/t12-,13+,14+,15?,16-,17+,18?,19?,20-/m1/s1
InChIKeyMCJOBDVZTOYYEM-ZKMPEOIKSA-N
XLogP0.01
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 50.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide?
The IUPAC name of (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide (CID 142528797) is (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide is CCC1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCCF)CCN2)[C@@H](C)O)C(O)C(O)[C@H]1O.
What is the InChIKey of (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide?
The InChIKey is MCJOBDVZTOYYEM-ZKMPEOIKSA-N. The full InChI is InChI=1S/C21H39FN2O6/c1-3-15-17(26)18(27)19(28)20(30-15)16(12(2)25)24-21(29)14-8-7-13(9-11-23-14)6-4-5-10-22/h12-20,23,25-28H,3-11H2,1-2H3,(H,24,29)/t12-,13+,14+,15?,16-,17+,18?,19?,20-/m1/s1.
What are the key properties of (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide?
(2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide has a molecular weight of 434.55 g/mol, XLogP of 0.01, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide is sourced from PubChem (CID 142528797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).