(2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide

C21H39FN2O5 — CID 58667992

IUPAC(2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)[C@@H]1CC[C@H](CCCCF)CCN1)[C@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H39FN2O5/c1-12(2)16(20-19(27)18(26)17(25)13(3)29-20)24-21(28)15-8-7-14(9-11-23-15)6-4-5-10-22/h12-20,23,25-27H,4-11H2,1-3H3,(H,24,28)/t13-,14+,15+,16-,17+,18-,19-,20-/m1/s1
InChIKeyWLABUXDREUSCBJ-WWWUCTDISA-N
MW418.55 g/mol
LogP0.90
Rot. Bonds8

About (2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide

(2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide (PubChem CID 58667992) has the molecular formula C21H39FN2O5 and a molecular weight of 418.55 g/mol. Its IUPAC name is (2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide
PubChem CID58667992
Molecular FormulaC21H39FN2O5
Molecular Weight418.55 g/mol
Exact Mass418.28
IUPAC Name(2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)[C@@H]1CC[C@H](CCCCF)CCN1)[C@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H39FN2O5/c1-12(2)16(20-19(27)18(26)17(25)13(3)29-20)24-21(28)15-8-7-14(9-11-23-15)6-4-5-10-22/h12-20,23,25-27H,4-11H2,1-3H3,(H,24,28)/t13-,14+,15+,16-,17+,18-,19-,20-/m1/s1
InChIKeyWLABUXDREUSCBJ-WWWUCTDISA-N
XLogP0.90
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide?
The IUPAC name of (2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide (CID 58667992) is (2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide.
What is the SMILES notation for (2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide?
The canonical SMILES for (2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide is CC(C)[C@@H](NC(=O)[C@@H]1CC[C@H](CCCCF)CCN1)[C@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide?
The InChIKey is WLABUXDREUSCBJ-WWWUCTDISA-N. The full InChI is InChI=1S/C21H39FN2O5/c1-12(2)16(20-19(27)18(26)17(25)13(3)29-20)24-21(28)15-8-7-14(9-11-23-15)6-4-5-10-22/h12-20,23,25-27H,4-11H2,1-3H3,(H,24,28)/t13-,14+,15+,16-,17+,18-,19-,20-/m1/s1.
What are the key properties of (2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide?
(2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide has a molecular weight of 418.55 g/mol, XLogP of 0.90, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide is sourced from PubChem (CID 58667992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).