(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienamide

C30H41ClN2O6 — CID 24800433

About (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienamide

(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienamide (PubChem CID 24800433) has the molecular formula C30H41ClN2O6 and a molecular weight of 561.12 g/mol. Its IUPAC name is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(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,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienamide
• PubChem CID: 24800433
• Molecular Formula: C30H41ClN2O6
• Molecular Weight: 561.12 g/mol
• Exact Mass: 560.27
• IUPAC Name: (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienamide
• SMILES: COC1=CCC([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\CC(=O)C/C=C(\C)Cl)C(C)(C)C)OC1=O
• InChI: InChI=1S/C30H41ClN2O6/c1-20(19-21(2)24-16-17-25(38-7)29(37)39-24)11-8-9-13-26(35)33-27(30(4,5)6)28(36)32-18-10-12-23(34)15-14-22(3)31/h8-11,13-14,17-19,21,24,27H,12,15-16H2,1-7H3,(H,32,36)(H,33,35)/b11-8-,13-9-,18-10-,20-19+,22-14+/t21-,24?,27+/m0/s1
• InChIKey: UXIXXCZPXGYGHO-SXXIZZKXSA-N
• XLogP: 5.18
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.12
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(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,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienamide (CID 24800433) is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(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,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(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,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienamide is COC1=CCC([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\CC(=O)C/C=C(\C)Cl)C(C)(C)C)OC1=O.

What is the InChIKey of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienamide?

The InChIKey is UXIXXCZPXGYGHO-SXXIZZKXSA-N. The full InChI is InChI=1S/C30H41ClN2O6/c1-20(19-21(2)24-16-17-25(38-7)29(37)39-24)11-8-9-13-26(35)33-27(30(4,5)6)28(36)32-18-10-12-23(34)15-14-22(3)31/h8-11,13-14,17-19,21,24,27H,12,15-16H2,1-7H3,(H,32,36)(H,33,35)/b11-8-,13-9-,18-10-,20-19+,22-14+/t21-,24?,27+/m0/s1.

What are the key properties of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienamide?

(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienamide has a molecular weight of 561.12 g/mol, XLogP of 5.18, 13 rotatable bonds, 2 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,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienamide is sourced from PubChem (CID 24800433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).