(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide

C23H45N3O6 — CID 139749783

IUPAC(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide
SMILESCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](O)CC(=O)N(C)C)C(C)(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C23H45N3O6/c1-7-8-9-10-11-12-13-14-16(19(29)22(31)25-32)21(30)24-20(23(2,3)4)17(27)15-18(28)26(5)6/h16-17,19-20,27,29,32H,7-15H2,1-6H3,(H,24,30)(H,25,31)/t16-,17-,19+,20-/m1/s1
InChIKeyWVYCDTBDDJAJCL-IZBJGVDFSA-N
MW459.63 g/mol
LogP1.98
Rot. Bonds15

About (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide

(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide (PubChem CID 139749783) has the molecular formula C23H45N3O6 and a molecular weight of 459.63 g/mol. Its IUPAC name is (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide
PubChem CID139749783
Molecular FormulaC23H45N3O6
Molecular Weight459.63 g/mol
Exact Mass459.33
IUPAC Name(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide
SMILESCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](O)CC(=O)N(C)C)C(C)(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C23H45N3O6/c1-7-8-9-10-11-12-13-14-16(19(29)22(31)25-32)21(30)24-20(23(2,3)4)17(27)15-18(28)26(5)6/h16-17,19-20,27,29,32H,7-15H2,1-6H3,(H,24,30)(H,25,31)/t16-,17-,19+,20-/m1/s1
InChIKeyWVYCDTBDDJAJCL-IZBJGVDFSA-N
XLogP1.98
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide
CID 139749850
(2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide
CID 139749874
2-hexyl-N-hydroxyoctanamide
CID 139661264
N,N-dimethyl-3-nonyldocos-13-enamide
CID 123595893
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2,2-dimethylhexadecane-3,4-diol
CID 103457111
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111212987
2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 21299462
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide
CID 10474389

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide?
The IUPAC name of (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide (CID 139749783) is (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide.
What is the SMILES notation for (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide?
The canonical SMILES for (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide is CCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](O)CC(=O)N(C)C)C(C)(C)C)[C@H](O)C(=O)NO.
What is the InChIKey of (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide?
The InChIKey is WVYCDTBDDJAJCL-IZBJGVDFSA-N. The full InChI is InChI=1S/C23H45N3O6/c1-7-8-9-10-11-12-13-14-16(19(29)22(31)25-32)21(30)24-20(23(2,3)4)17(27)15-18(28)26(5)6/h16-17,19-20,27,29,32H,7-15H2,1-6H3,(H,24,30)(H,25,31)/t16-,17-,19+,20-/m1/s1.
What are the key properties of (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide?
(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide has a molecular weight of 459.63 g/mol, XLogP of 1.98, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide is sourced from PubChem (CID 139749783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).