(2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide

C23H46N2O7 — CID 132569626

IUPAC(2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C
InChIInChI=1S/C23H46N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-24-22(31)18(16(2)3)25-23(32)21(30)20(29)19(28)17(27)15-26/h16-21,26-30H,4-15H2,1-3H3,(H,24,31)(H,25,32)/t17-,18+,19-,20+,21-/m1/s1
InChIKeyFNQWGXAESXCQAS-VIYGXFRKSA-N
MW462.63 g/mol
LogP0.60
Rot. Bonds19

About (2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide

(2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 132569626) has the molecular formula C23H46N2O7 and a molecular weight of 462.63 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID132569626
Molecular FormulaC23H46N2O7
Molecular Weight462.63 g/mol
Exact Mass462.33
IUPAC Name(2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C
InChIInChI=1S/C23H46N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-24-22(31)18(16(2)3)25-23(32)21(30)20(29)19(28)17(27)15-26/h16-21,26-30H,4-15H2,1-3H3,(H,24,31)(H,25,32)/t17-,18+,19-,20+,21-/m1/s1
InChIKeyFNQWGXAESXCQAS-VIYGXFRKSA-N
XLogP0.60
TPSA159.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 50.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
CID 7909378
(2S)-3-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 51056110
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium
CID 175685350
(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid
CID 56969147
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate
CID 123178551
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]heptanamide
CID 141113311

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide (CID 132569626) is (2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide is CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C.
What is the InChIKey of (2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is FNQWGXAESXCQAS-VIYGXFRKSA-N. The full InChI is InChI=1S/C23H46N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-24-22(31)18(16(2)3)25-23(32)21(30)20(29)19(28)17(27)15-26/h16-21,26-30H,4-15H2,1-3H3,(H,24,31)(H,25,32)/t17-,18+,19-,20+,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide?
(2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 462.63 g/mol, XLogP of 0.60, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 132569626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).