2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide

C32H52N2O4 — CID 86577246

IUPAC2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NC(CO)CO)C1CC[C@]2(C)C(CCC3C4[C@H]5OCC4(CC[C@]32C)CC5(C)C)[C@@]1(C)CC#N
InChIInChI=1S/C32H52N2O4/c1-27(2)18-32-13-12-30(6)21(24(32)25(27)38-19-32)8-9-23-29(5,14-15-33)22(10-11-31(23,30)7)28(3,4)26(37)34-20(16-35)17-36/h20-25,35-36H,8-14,16-19H2,1-7H3,(H,34,37)/t21?,22?,23?,24?,25-,29+,30-,31-,32?/m1/s1
InChIKeyZNLVCAZWDUMCOD-NITPRCDPSA-N
MW528.78 g/mol
LogP5.08
Rot. Bonds6

About 2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide

2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide (PubChem CID 86577246) has the molecular formula C32H52N2O4 and a molecular weight of 528.78 g/mol. Its IUPAC name is 2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide
PubChem CID86577246
Molecular FormulaC32H52N2O4
Molecular Weight528.78 g/mol
Exact Mass528.39
IUPAC Name2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NC(CO)CO)C1CC[C@]2(C)C(CCC3C4[C@H]5OCC4(CC[C@]32C)CC5(C)C)[C@@]1(C)CC#N
InChIInChI=1S/C32H52N2O4/c1-27(2)18-32-13-12-30(6)21(24(32)25(27)38-19-32)8-9-23-29(5,14-15-33)22(10-11-31(23,30)7)28(3,4)26(37)34-20(16-35)17-36/h20-25,35-36H,8-14,16-19H2,1-7H3,(H,34,37)/t21?,22?,23?,24?,25-,29+,30-,31-,32?/m1/s1
InChIKeyZNLVCAZWDUMCOD-NITPRCDPSA-N
XLogP5.08
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide with MolForge

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Related Compounds

ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate
CID 122180187
ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate
CID 171156931
(1R,4R,5R,8S,13R,14S,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 7002306
(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 20975225
(1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 124865369
(1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 11944882
(1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione
CID 91384325
(1R,4R,5R,8S,11R,13S,14S,17R,18R,19R)-4,5,9,9,11,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-12-one
CID 14380848
(1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 70121738
[(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate
CID 51894861
[(1R,4R,5R,8S,10R,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134379
[(1R,4R,5R,8S,10S,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134378

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide?
The IUPAC name of 2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide (CID 86577246) is 2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide is CC(C)(C(=O)NC(CO)CO)C1CC[C@]2(C)C(CCC3C4[C@H]5OCC4(CC[C@]32C)CC5(C)C)[C@@]1(C)CC#N.
What is the InChIKey of 2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide?
The InChIKey is ZNLVCAZWDUMCOD-NITPRCDPSA-N. The full InChI is InChI=1S/C32H52N2O4/c1-27(2)18-32-13-12-30(6)21(24(32)25(27)38-19-32)8-9-23-29(5,14-15-33)22(10-11-31(23,30)7)28(3,4)26(37)34-20(16-35)17-36/h20-25,35-36H,8-14,16-19H2,1-7H3,(H,34,37)/t21?,22?,23?,24?,25-,29+,30-,31-,32?/m1/s1.
What are the key properties of 2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide?
2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide has a molecular weight of 528.78 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide is sourced from PubChem (CID 86577246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).