[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate

C37H48ClN3O7 — CID 24800432

About [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate

[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate (PubChem CID 24800432) has the molecular formula C37H48ClN3O7 and a molecular weight of 682.26 g/mol. Its IUPAC name is [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate
• PubChem CID: 24800432
• Molecular Formula: C37H48ClN3O7
• Molecular Weight: 682.26 g/mol
• Exact Mass: 681.32
• IUPAC Name: [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate
• SMILES: COC1=CCC([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)Nc2ccccc2)C(C)(C)C)OC1=O
• InChI: InChI=1S/C37H48ClN3O7/c1-25(24-26(2)30-21-22-31(46-7)35(44)48-30)14-11-12-18-32(42)41-33(37(4,5)6)34(43)39-23-13-17-29(20-19-27(3)38)47-36(45)40-28-15-9-8-10-16-28/h8-16,18-19,22-24,26,29-30,33H,17,20-21H2,1-7H3,(H,39,43)(H,40,45)(H,41,42)/b14-11-,18-12-,23-13-,25-24+,27-19+/t26-,29+,30?,33+/m0/s1
• InChIKey: SONNSMMBCURVEB-AELTUKAZSA-N
• XLogP: 7.23
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.26
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate?

The IUPAC name of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate (CID 24800432) is [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate.

What is the SMILES notation for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate?

The canonical SMILES for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate is COC1=CCC([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)Nc2ccccc2)C(C)(C)C)OC1=O.

What is the InChIKey of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate?

The InChIKey is SONNSMMBCURVEB-AELTUKAZSA-N. The full InChI is InChI=1S/C37H48ClN3O7/c1-25(24-26(2)30-21-22-31(46-7)35(44)48-30)14-11-12-18-32(42)41-33(37(4,5)6)34(43)39-23-13-17-29(20-19-27(3)38)47-36(45)40-28-15-9-8-10-16-28/h8-16,18-19,22-24,26,29-30,33H,17,20-21H2,1-7H3,(H,39,43)(H,40,45)(H,41,42)/b14-11-,18-12-,23-13-,25-24+,27-19+/t26-,29+,30?,33+/m0/s1.

What are the key properties of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate?

[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate has a molecular weight of 682.26 g/mol, XLogP of 7.23, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate is sourced from PubChem (CID 24800432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).