(2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide

C17H29F4N3O4 — CID 163889292

IUPAC(2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide
SMILESCC(C)CC(=O)N(C)C(C(N)=O)[C@H](O)[C@H](C)CCN1CC(F)(F)OC(F)(F)C1
InChIInChI=1S/C17H29F4N3O4/c1-10(2)7-12(25)23(4)13(15(22)27)14(26)11(3)5-6-24-8-16(18,19)28-17(20,21)9-24/h10-11,13-14,26H,5-9H2,1-4H3,(H2,22,27)/t11-,13?,14-/m1/s1
InChIKeyQAECNEMMQJYIMQ-AODWJNRKSA-N
MW415.43 g/mol
LogP1.25
Rot. Bonds9

About (2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide

(2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide (PubChem CID 163889292) has the molecular formula C17H29F4N3O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is (2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide.

Molecular Properties

Compound Name(2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide
PubChem CID163889292
Molecular FormulaC17H29F4N3O4
Molecular Weight415.43 g/mol
Exact Mass415.21
IUPAC Name(2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide
SMILESCC(C)CC(=O)N(C)C(C(N)=O)[C@H](O)[C@H](C)CCN1CC(F)(F)OC(F)(F)C1
InChIInChI=1S/C17H29F4N3O4/c1-10(2)7-12(25)23(4)13(15(22)27)14(26)11(3)5-6-24-8-16(18,19)28-17(20,21)9-24/h10-11,13-14,26H,5-9H2,1-4H3,(H2,22,27)/t11-,13?,14-/m1/s1
InChIKeyQAECNEMMQJYIMQ-AODWJNRKSA-N
XLogP1.25
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-difluoro-3-hydroxy-N-(2-morpholin-4-ylethyl)-4-propan-2-ylhexanediamide
CID 67684824
(3S,4R)-3-hydroxy-4-methyl-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide
CID 118882616
(3S,4R)-3-hydroxy-4-methyl-6-[3-(trifluoromethyl)morpholin-4-yl]hexanamide
CID 118888255
(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide
CID 122689491
(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride
CID 122689656
(3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 123494571
(3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 123747605
(3R)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride
CID 134280785
N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 134297630
(3S,6S,9S,12S,18S,21S,24S,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 140688004
(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 140688030
(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 140688059

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide?
The IUPAC name of (2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide (CID 163889292) is (2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide.
What is the SMILES notation for (2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide?
The canonical SMILES for (2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide is CC(C)CC(=O)N(C)C(C(N)=O)[C@H](O)[C@H](C)CCN1CC(F)(F)OC(F)(F)C1.
What is the InChIKey of (2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide?
The InChIKey is QAECNEMMQJYIMQ-AODWJNRKSA-N. The full InChI is InChI=1S/C17H29F4N3O4/c1-10(2)7-12(25)23(4)13(15(22)27)14(26)11(3)5-6-24-8-16(18,19)28-17(20,21)9-24/h10-11,13-14,26H,5-9H2,1-4H3,(H2,22,27)/t11-,13?,14-/m1/s1.
What are the key properties of (2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide?
(2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide has a molecular weight of 415.43 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-6-(2,2,6,6-tetrafluoromorpholin-4-yl)hexanamide is sourced from PubChem (CID 163889292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).