(2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide

C27H43NO3 — CID 54597455

IUPAC(2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide
SMILESC=C[C@H](OCc1ccc(OC)cc1)[C@@H](C)C(=O)NCCC[C@@H](CC)CCC[C@@H](C)C=C
InChIInChI=1S/C27H43NO3/c1-7-21(4)12-10-13-23(8-2)14-11-19-28-27(29)22(5)26(9-3)31-20-24-15-17-25(30-6)18-16-24/h7,9,15-18,21-23,26H,1,3,8,10-14,19-20H2,2,4-6H3,(H,28,29)/t21-,22+,23-,26-/m0/s1
InChIKeyGNTPZEQVMUMIQA-LNEBKTTKSA-N
MW429.65 g/mol
LogP6.32
Rot. Bonds17

About (2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide

(2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide (PubChem CID 54597455) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is (2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide.

Molecular Properties

Compound Name(2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide
PubChem CID54597455
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name(2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide
SMILESC=C[C@H](OCc1ccc(OC)cc1)[C@@H](C)C(=O)NCCC[C@@H](CC)CCC[C@@H](C)C=C
InChIInChI=1S/C27H43NO3/c1-7-21(4)12-10-13-23(8-2)14-11-19-28-27(29)22(5)26(9-3)31-20-24-15-17-25(30-6)18-16-24/h7,9,15-18,21-23,26H,1,3,8,10-14,19-20H2,2,4-6H3,(H,28,29)/t21-,22+,23-,26-/m0/s1
InChIKeyGNTPZEQVMUMIQA-LNEBKTTKSA-N
XLogP6.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide?
The IUPAC name of (2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide (CID 54597455) is (2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide.
What is the SMILES notation for (2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide?
The canonical SMILES for (2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide is C=C[C@H](OCc1ccc(OC)cc1)[C@@H](C)C(=O)NCCC[C@@H](CC)CCC[C@@H](C)C=C.
What is the InChIKey of (2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide?
The InChIKey is GNTPZEQVMUMIQA-LNEBKTTKSA-N. The full InChI is InChI=1S/C27H43NO3/c1-7-21(4)12-10-13-23(8-2)14-11-19-28-27(29)22(5)26(9-3)31-20-24-15-17-25(30-6)18-16-24/h7,9,15-18,21-23,26H,1,3,8,10-14,19-20H2,2,4-6H3,(H,28,29)/t21-,22+,23-,26-/m0/s1.
What are the key properties of (2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide?
(2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide has a molecular weight of 429.65 g/mol, XLogP of 6.32, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide is sourced from PubChem (CID 54597455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).