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

C20H37FN2O5 — CID 58667987

IUPAC(2S,5R)-5-(3-fluoropropyl)-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](CCCF)CCN1)[C@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H37FN2O5/c1-11(2)15(19-18(26)17(25)16(24)12(3)28-19)23-20(27)14-7-6-13(5-4-9-21)8-10-22-14/h11-19,22,24-26H,4-10H2,1-3H3,(H,23,27)/t12-,13+,14+,15-,16+,17-,18-,19-/m1/s1
InChIKeyUJIQZYRVRDGFFF-FHOPWKSGSA-N
MW404.52 g/mol
LogP0.51
Rot. Bonds7

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

(2S,5R)-5-(3-fluoropropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide (PubChem CID 58667987) has the molecular formula C20H37FN2O5 and a molecular weight of 404.52 g/mol. Its IUPAC name is (2S,5R)-5-(3-fluoropropyl)-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,5R)-5-(3-fluoropropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide
PubChem CID58667987
Molecular FormulaC20H37FN2O5
Molecular Weight404.52 g/mol
Exact Mass404.27
IUPAC Name(2S,5R)-5-(3-fluoropropyl)-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](CCCF)CCN1)[C@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H37FN2O5/c1-11(2)15(19-18(26)17(25)16(24)12(3)28-19)23-20(27)14-7-6-13(5-4-9-21)8-10-22-14/h11-19,22,24-26H,4-10H2,1-3H3,(H,23,27)/t12-,13+,14+,15-,16+,17-,18-,19-/m1/s1
InChIKeyUJIQZYRVRDGFFF-FHOPWKSGSA-N
XLogP0.51
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-5-(3-fluoropropyl)-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,5R)-5-(3-fluoropropyl)-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,5R)-5-(3-fluoropropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide (CID 58667987) is (2S,5R)-5-(3-fluoropropyl)-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,5R)-5-(3-fluoropropyl)-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,5R)-5-(3-fluoropropyl)-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](CCCF)CCN1)[C@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,5R)-5-(3-fluoropropyl)-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 UJIQZYRVRDGFFF-FHOPWKSGSA-N. The full InChI is InChI=1S/C20H37FN2O5/c1-11(2)15(19-18(26)17(25)16(24)12(3)28-19)23-20(27)14-7-6-13(5-4-9-21)8-10-22-14/h11-19,22,24-26H,4-10H2,1-3H3,(H,23,27)/t12-,13+,14+,15-,16+,17-,18-,19-/m1/s1.
What are the key properties of (2S,5R)-5-(3-fluoropropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]azepane-2-carboxamide?
(2S,5R)-5-(3-fluoropropyl)-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 404.52 g/mol, XLogP of 0.51, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(3-fluoropropyl)-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 58667987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).