(2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide

C28H41ClN2O6 — CID 88976129

IUPAC(2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C(=O)N[C@H](C(=O)N/C=C\C[C@@H](O)C/C=C(\C)Cl)C(C)(C)C)OC1=O
InChIInChI=1S/C28H41ClN2O6/c1-18(17-19(2)22-13-14-23(36-7)27(35)37-22)10-15-24(33)31-25(28(4,5)6)26(34)30-16-8-9-21(32)12-11-20(3)29/h8,10-11,14-17,19,21-22,25,32H,9,12-13H2,1-7H3,(H,30,34)(H,31,33)/b15-10-,16-8-,18-17+,20-11+/t19-,21+,22-,25+/m0/s1
InChIKeyORXJUPNHDOWFQA-RYTOMAPCSA-N
MW537.10 g/mol
LogP4.42
Rot. Bonds12

About (2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide

(2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide (PubChem CID 88976129) has the molecular formula C28H41ClN2O6 and a molecular weight of 537.10 g/mol. Its IUPAC name is (2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide
PubChem CID88976129
Molecular FormulaC28H41ClN2O6
Molecular Weight537.10 g/mol
Exact Mass536.27
IUPAC Name(2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C(=O)N[C@H](C(=O)N/C=C\C[C@@H](O)C/C=C(\C)Cl)C(C)(C)C)OC1=O
InChIInChI=1S/C28H41ClN2O6/c1-18(17-19(2)22-13-14-23(36-7)27(35)37-22)10-15-24(33)31-25(28(4,5)6)26(34)30-16-8-9-21(32)12-11-20(3)29/h8,10-11,14-17,19,21-22,25,32H,9,12-13H2,1-7H3,(H,30,34)(H,31,33)/b15-10-,16-8-,18-17+,20-11+/t19-,21+,22-,25+/m0/s1
InChIKeyORXJUPNHDOWFQA-RYTOMAPCSA-N
XLogP4.42
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.10
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide?
The IUPAC name of (2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide (CID 88976129) is (2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide.
What is the SMILES notation for (2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide?
The canonical SMILES for (2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C(=O)N[C@H](C(=O)N/C=C\C[C@@H](O)C/C=C(\C)Cl)C(C)(C)C)OC1=O.
What is the InChIKey of (2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide?
The InChIKey is ORXJUPNHDOWFQA-RYTOMAPCSA-N. The full InChI is InChI=1S/C28H41ClN2O6/c1-18(17-19(2)22-13-14-23(36-7)27(35)37-22)10-15-24(33)31-25(28(4,5)6)26(34)30-16-8-9-21(32)12-11-20(3)29/h8,10-11,14-17,19,21-22,25,32H,9,12-13H2,1-7H3,(H,30,34)(H,31,33)/b15-10-,16-8-,18-17+,20-11+/t19-,21+,22-,25+/m0/s1.
What are the key properties of (2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide?
(2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide has a molecular weight of 537.10 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-4-methylhepta-2,4-dienamide is sourced from PubChem (CID 88976129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).