7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide

C30H59N3O14 — CID 177057800

IUPAC7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide
SMILESCC(C)CCC(C)(C)OCCC(C)C(CCNC(=O)C(O)C(O)C(O)C(O)CO)CC(NC(=O)C(O)C(O)C(O)C(O)CO)C(N)=O
InChIInChI=1S/C30H59N3O14/c1-15(2)6-9-30(4,5)47-11-8-16(3)17(7-10-32-28(45)25(42)23(40)21(38)19(36)13-34)12-18(27(31)44)33-29(46)26(43)24(41)22(39)20(37)14-35/h15-26,34-43H,6-14H2,1-5H3,(H2,31,44)(H,32,45)(H,33,46)
InChIKeyMAWLBKFYGLTCLK-UHFFFAOYSA-N
MW685.81 g/mol
LogP-4.40
Rot. Bonds25

About 7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide

7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide (PubChem CID 177057800) has the molecular formula C30H59N3O14 and a molecular weight of 685.81 g/mol. Its IUPAC name is 7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide.

Molecular Properties

Compound Name7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide
PubChem CID177057800
Molecular FormulaC30H59N3O14
Molecular Weight685.81 g/mol
Exact Mass685.40
IUPAC Name7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide
SMILESCC(C)CCC(C)(C)OCCC(C)C(CCNC(=O)C(O)C(O)C(O)C(O)CO)CC(NC(=O)C(O)C(O)C(O)C(O)CO)C(N)=O
InChIInChI=1S/C30H59N3O14/c1-15(2)6-9-30(4,5)47-11-8-16(3)17(7-10-32-28(45)25(42)23(40)21(38)19(36)13-34)12-18(27(31)44)33-29(46)26(43)24(41)22(39)20(37)14-35/h15-26,34-43H,6-14H2,1-5H3,(H2,31,44)(H,32,45)(H,33,46)
InChIKeyMAWLBKFYGLTCLK-UHFFFAOYSA-N
XLogP-4.40
TPSA312.82 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 5-4.40
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze 7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide?
The IUPAC name of 7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide (CID 177057800) is 7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide.
What is the SMILES notation for 7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide?
The canonical SMILES for 7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide is CC(C)CCC(C)(C)OCCC(C)C(CCNC(=O)C(O)C(O)C(O)C(O)CO)CC(NC(=O)C(O)C(O)C(O)C(O)CO)C(N)=O.
What is the InChIKey of 7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide?
The InChIKey is MAWLBKFYGLTCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N3O14/c1-15(2)6-9-30(4,5)47-11-8-16(3)17(7-10-32-28(45)25(42)23(40)21(38)19(36)13-34)12-18(27(31)44)33-29(46)26(43)24(41)22(39)20(37)14-35/h15-26,34-43H,6-14H2,1-5H3,(H2,31,44)(H,32,45)(H,33,46).
What are the key properties of 7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide?
7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide has a molecular weight of 685.81 g/mol, XLogP of -4.40, 25 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide is sourced from PubChem (CID 177057800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).