(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

C23H41FN2O5S — CID 58840441

IUPAC(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
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC(F)(CC3CCCCC3)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H41FN2O5S/c1-13(2)16(20-18(28)17(27)19(29)22(31-20)32-3)26-21(30)15-12-23(24,9-10-25-15)11-14-7-5-4-6-8-14/h13-20,22,25,27-29H,4-12H2,1-3H3,(H,26,30)/t15-,16+,17-,18+,19+,20+,22+,23?/m0/s1
InChIKeyULCLTOOZLVZBRY-IWSQPNRRSA-N
MW476.66 g/mol
LogP1.73
Rot. Bonds7

About (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

(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 (PubChem CID 58840441) has the molecular formula C23H41FN2O5S and a molecular weight of 476.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58840441
Molecular FormulaC23H41FN2O5S
Molecular Weight476.66 g/mol
Exact Mass476.27
IUPAC Name(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
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC(F)(CC3CCCCC3)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H41FN2O5S/c1-13(2)16(20-18(28)17(27)19(29)22(31-20)32-3)26-21(30)15-12-23(24,9-10-25-15)11-14-7-5-4-6-8-14/h13-20,22,25,27-29H,4-12H2,1-3H3,(H,26,30)/t15-,16+,17-,18+,19+,20+,22+,23?/m0/s1
InChIKeyULCLTOOZLVZBRY-IWSQPNRRSA-N
XLogP1.73
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide
CID 58667946
(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
4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
CID 11294272
N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide
CID 72753113
4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide
CID 72773011
4-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-fluoropyrrolidine-2-carboxamide
CID 58840517
(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
[6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate
CID 69222250
(5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide
CID 58667944
4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
CID 85115946
3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
CID 11315627

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC(F)(CC3CCCCC3)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is ULCLTOOZLVZBRY-IWSQPNRRSA-N. The full InChI is InChI=1S/C23H41FN2O5S/c1-13(2)16(20-18(28)17(27)19(29)22(31-20)32-3)26-21(30)15-12-23(24,9-10-25-15)11-14-7-5-4-6-8-14/h13-20,22,25,27-29H,4-12H2,1-3H3,(H,26,30)/t15-,16+,17-,18+,19+,20+,22+,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.66 g/mol, XLogP of 1.73, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58840441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).