2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate

C26H54N2O7 — CID 123823204

IUPAC2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate
SMILESCC(C)(C)CC(C)(C)OC(=O)NC(CNCC(O)C(O)CO)C(O)CC(O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C26H54N2O7/c1-23(2,3)15-25(7,8)21(33)11-18(30)17(12-27-13-19(31)20(32)14-29)28-22(34)35-26(9,10)16-24(4,5)6/h17-21,27,29-33H,11-16H2,1-10H3,(H,28,34)
InChIKeyOILIJBLYYVPLLS-UHFFFAOYSA-N
MW506.73 g/mol
LogP2.17
Rot. Bonds14

About 2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate

2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate (PubChem CID 123823204) has the molecular formula C26H54N2O7 and a molecular weight of 506.73 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate
PubChem CID123823204
Molecular FormulaC26H54N2O7
Molecular Weight506.73 g/mol
Exact Mass506.39
IUPAC Name2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate
SMILESCC(C)(C)CC(C)(C)OC(=O)NC(CNCC(O)C(O)CO)C(O)CC(O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C26H54N2O7/c1-23(2,3)15-25(7,8)21(33)11-18(30)17(12-27-13-19(31)20(32)14-29)28-22(34)35-26(9,10)16-24(4,5)6/h17-21,27,29-33H,11-16H2,1-10H3,(H,28,34)
InChIKeyOILIJBLYYVPLLS-UHFFFAOYSA-N
XLogP2.17
TPSA151.51 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 52.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate
CID 146337651
2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate
CID 123646871
1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 146337570
tert-butyl N-[(3S,4S)-4,5-dihydroxypent-1-en-3-yl]carbamate
CID 10878590
1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea
CID 155094747
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881
tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 56982926
3,3,5,5-tetramethyl-1-(methylamino)hexan-2-ol
CID 135134903
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
CID 11368909
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate?
The IUPAC name of 2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate (CID 123823204) is 2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate is CC(C)(C)CC(C)(C)OC(=O)NC(CNCC(O)C(O)CO)C(O)CC(O)C(C)(C)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate?
The InChIKey is OILIJBLYYVPLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2O7/c1-23(2,3)15-25(7,8)21(33)11-18(30)17(12-27-13-19(31)20(32)14-29)28-22(34)35-26(9,10)16-24(4,5)6/h17-21,27,29-33H,11-16H2,1-10H3,(H,28,34).
What are the key properties of 2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate?
2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate has a molecular weight of 506.73 g/mol, XLogP of 2.17, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate is sourced from PubChem (CID 123823204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).