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

C18H33FN2O5S — CID 58667946

IUPAC(5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC[C@H](CF)CCN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C18H33FN2O5S/c1-9(2)12(16-14(23)13(22)15(24)18(26-16)27-3)21-17(25)11-5-4-10(8-19)6-7-20-11/h9-16,18,20,22-24H,4-8H2,1-3H3,(H,21,25)/t10-,11?,12?,13?,14?,15?,16?,18?/m0/s1
InChIKeyPLLWSJQIPNQMJC-YROCRHJESA-N
MW408.54 g/mol
LogP0.03
Rot. Bonds6

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

(5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide (PubChem CID 58667946) has the molecular formula C18H33FN2O5S and a molecular weight of 408.54 g/mol. Its IUPAC name is (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide
PubChem CID58667946
Molecular FormulaC18H33FN2O5S
Molecular Weight408.54 g/mol
Exact Mass408.21
IUPAC Name(5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC[C@H](CF)CCN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C18H33FN2O5S/c1-9(2)12(16-14(23)13(22)15(24)18(26-16)27-3)21-17(25)11-5-4-10(8-19)6-7-20-11/h9-16,18,20,22-24H,4-8H2,1-3H3,(H,21,25)/t10-,11?,12?,13?,14?,15?,16?,18?/m0/s1
InChIKeyPLLWSJQIPNQMJC-YROCRHJESA-N
XLogP0.03
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

(5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide
CID 58667944
4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
CID 11294272
(2S,4R)-4-butyl-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
CID 11742788
4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
CID 11396350
(2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
CID 58932148
N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide
CID 72753113
(2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide
CID 58840515
(2S,4R)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-propoxypropyl)piperidine-2-carboxamide
CID 58840451
(2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide
CID 58667939
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclopropylethyl)piperidine-2-carboxamide
CID 58840623
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-methylazepane-2-carboxamide
CID 72747991
(2S)-4-(cyclohexylmethyl)-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
CID 58840441

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide?
The IUPAC name of (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide (CID 58667946) is (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide.
What is the SMILES notation for (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide?
The canonical SMILES for (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide is CSC1OC(C(NC(=O)C2CC[C@H](CF)CCN2)C(C)C)C(O)C(O)C1O.
What is the InChIKey of (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide?
The InChIKey is PLLWSJQIPNQMJC-YROCRHJESA-N. The full InChI is InChI=1S/C18H33FN2O5S/c1-9(2)12(16-14(23)13(22)15(24)18(26-16)27-3)21-17(25)11-5-4-10(8-19)6-7-20-11/h9-16,18,20,22-24H,4-8H2,1-3H3,(H,21,25)/t10-,11?,12?,13?,14?,15?,16?,18?/m0/s1.
What are the key properties of (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide?
(5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 0.03, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 58667946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).