(2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide

C31H47NO4 — CID 54762704

IUPAC(2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide
SMILESCOc1ccc(COC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)C(=O)N(C)[C@H](C)[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C31H47NO4/c1-22(18-24(3)20-36-21-27-13-15-29(35-7)16-14-27)17-23(2)19-25(4)31(34)32(6)26(5)30(33)28-11-9-8-10-12-28/h8-16,22-26,30,33H,17-21H2,1-7H3/t22-,23+,24-,25-,26+,30-/m0/s1
InChIKeyXPAHJIJZHYZDSW-FXBNSDBLSA-N
MW497.72 g/mol
LogP6.51
Rot. Bonds15

About (2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide

(2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide (PubChem CID 54762704) has the molecular formula C31H47NO4 and a molecular weight of 497.72 g/mol. Its IUPAC name is (2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide.

Molecular Properties

Compound Name(2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide
PubChem CID54762704
Molecular FormulaC31H47NO4
Molecular Weight497.72 g/mol
Exact Mass497.35
IUPAC Name(2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide
SMILESCOc1ccc(COC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)C(=O)N(C)[C@H](C)[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C31H47NO4/c1-22(18-24(3)20-36-21-27-13-15-29(35-7)16-14-27)17-23(2)19-25(4)31(34)32(6)26(5)30(33)28-11-9-8-10-12-28/h8-16,22-26,30,33H,17-21H2,1-7H3/t22-,23+,24-,25-,26+,30-/m0/s1
InChIKeyXPAHJIJZHYZDSW-FXBNSDBLSA-N
XLogP6.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide?
The IUPAC name of (2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide (CID 54762704) is (2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide.
What is the SMILES notation for (2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide?
The canonical SMILES for (2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide is COc1ccc(COC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)C(=O)N(C)[C@H](C)[C@H](O)c2ccccc2)cc1.
What is the InChIKey of (2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide?
The InChIKey is XPAHJIJZHYZDSW-FXBNSDBLSA-N. The full InChI is InChI=1S/C31H47NO4/c1-22(18-24(3)20-36-21-27-13-15-29(35-7)16-14-27)17-23(2)19-25(4)31(34)32(6)26(5)30(33)28-11-9-8-10-12-28/h8-16,22-26,30,33H,17-21H2,1-7H3/t22-,23+,24-,25-,26+,30-/m0/s1.
What are the key properties of (2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide?
(2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide has a molecular weight of 497.72 g/mol, XLogP of 6.51, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S,8S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-9-[(4-methoxyphenyl)methoxy]-N,2,4,6,8-pentamethylnonanamide is sourced from PubChem (CID 54762704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).