(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide

C34H44N2O6 — CID 89103293

IUPAC(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\C[C@@H](O)CC=C(C)C)OC1=O
InChIInChI=1S/C34H44N2O6/c1-24(2)17-18-28(37)15-11-21-35-33(39)29(23-27-13-7-6-8-14-27)36-32(38)16-10-9-12-25(3)22-26(4)30-19-20-31(41-5)34(40)42-30/h6-14,16-17,20-22,26,28-30,37H,15,18-19,23H2,1-5H3,(H,35,39)(H,36,38)/b12-9-,16-10-,21-11-,25-22+/t26-,28+,29-,30-/m0/s1
InChIKeyQYRMLRWONATHEE-YBBNDEMHSA-N
MW576.73 g/mol
LogP4.99
Rot. Bonds15

About (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide

(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide (PubChem CID 89103293) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide.

Molecular Properties

Compound Name(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
PubChem CID89103293
Molecular FormulaC34H44N2O6
Molecular Weight576.73 g/mol
Exact Mass576.32
IUPAC Name(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\C[C@@H](O)CC=C(C)C)OC1=O
InChIInChI=1S/C34H44N2O6/c1-24(2)17-18-28(37)15-11-21-35-33(39)29(23-27-13-7-6-8-14-27)36-32(38)16-10-9-12-25(3)22-26(4)30-19-20-31(41-5)34(40)42-30/h6-14,16-17,20-22,26,28-30,37H,15,18-19,23H2,1-5H3,(H,35,39)(H,36,38)/b12-9-,16-10-,21-11-,25-22+/t26-,28+,29-,30-/m0/s1
InChIKeyQYRMLRWONATHEE-YBBNDEMHSA-N
XLogP4.99
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
The IUPAC name of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide (CID 89103293) is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide.
What is the SMILES notation for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
The canonical SMILES for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\C[C@@H](O)CC=C(C)C)OC1=O.
What is the InChIKey of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
The InChIKey is QYRMLRWONATHEE-YBBNDEMHSA-N. The full InChI is InChI=1S/C34H44N2O6/c1-24(2)17-18-28(37)15-11-21-35-33(39)29(23-27-13-7-6-8-14-27)36-32(38)16-10-9-12-25(3)22-26(4)30-19-20-31(41-5)34(40)42-30/h6-14,16-17,20-22,26,28-30,37H,15,18-19,23H2,1-5H3,(H,35,39)(H,36,38)/b12-9-,16-10-,21-11-,25-22+/t26-,28+,29-,30-/m0/s1.
What are the key properties of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide has a molecular weight of 576.73 g/mol, XLogP of 4.99, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S)-4-hydroxy-7-methylocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide is sourced from PubChem (CID 89103293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).