(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

C26H44N2O8 — CID 10311467

IUPAC(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C19H27NO3.C7H17NO5/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14;1-8-2-4(10)6(12)7(13)5(11)3-9/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23);4-13H,2-3H2,1H3/t15?,16?,17-;4-,5+,6+,7+/m10/s1
InChIKeyCFOHJUOXYQVYRW-LASXNPEDSA-N
MW512.64 g/mol
LogP-0.10
Rot. Bonds12

About (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 10311467) has the molecular formula C26H44N2O8 and a molecular weight of 512.64 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID10311467
Molecular FormulaC26H44N2O8
Molecular Weight512.64 g/mol
Exact Mass512.31
IUPAC Name(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C19H27NO3.C7H17NO5/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14;1-8-2-4(10)6(12)7(13)5(11)3-9/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23);4-13H,2-3H2,1H3/t15?,16?,17-;4-,5+,6+,7+/m10/s1
InChIKeyCFOHJUOXYQVYRW-LASXNPEDSA-N
XLogP-0.10
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 5-0.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid with MolForge

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Related Compounds

(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 142848800
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 10139735
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid
CID 59330558
N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71691768
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (CID 10311467) is (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is CFOHJUOXYQVYRW-LASXNPEDSA-N. The full InChI is InChI=1S/C19H27NO3.C7H17NO5/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14;1-8-2-4(10)6(12)7(13)5(11)3-9/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23);4-13H,2-3H2,1H3/t15?,16?,17-;4-,5+,6+,7+/m10/s1.
What are the key properties of (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 512.64 g/mol, XLogP of -0.10, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 10311467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).