[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate

C39H35NO6 — CID 98277469

About [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate

[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate (PubChem CID 98277469) has the molecular formula C39H35NO6 and a molecular weight of 613.71 g/mol. Its IUPAC name is [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate.

Molecular Properties

• Compound Name: [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
• PubChem CID: 98277469
• Molecular Formula: C39H35NO6
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.25
• IUPAC Name: [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
• SMILES: COc1ccc(C(=O)[C@@H](OC(=O)CCCCCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc2)cc1
• InChI: InChI=1S/C39H35NO6/c1-45-26-21-19-24(20-22-26)36(42)37(25-12-4-2-5-13-25)46-31(41)18-6-3-11-23-40-38(43)34-32-27-14-7-8-15-28(27)33(35(34)39(40)44)30-17-10-9-16-29(30)32/h2,4-5,7-10,12-17,19-22,32-35,37H,3,6,11,18,23H2,1H3/t32?,33?,34-,35-,37-/m0/s1
• InChIKey: NNKCDZCABTZUKF-AOWYFHDUSA-N
• XLogP: 6.61
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate?

The IUPAC name of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate (CID 98277469) is [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate.

What is the SMILES notation for [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate?

The canonical SMILES for [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate is COc1ccc(C(=O)[C@@H](OC(=O)CCCCCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc2)cc1.

What is the InChIKey of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate?

The InChIKey is NNKCDZCABTZUKF-AOWYFHDUSA-N. The full InChI is InChI=1S/C39H35NO6/c1-45-26-21-19-24(20-22-26)36(42)37(25-12-4-2-5-13-25)46-31(41)18-6-3-11-23-40-38(43)34-32-27-14-7-8-15-28(27)33(35(34)39(40)44)30-17-10-9-16-29(30)32/h2,4-5,7-10,12-17,19-22,32-35,37H,3,6,11,18,23H2,1H3/t32?,33?,34-,35-,37-/m0/s1.

What are the key properties of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate?

[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate has a molecular weight of 613.71 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate is sourced from PubChem (CID 98277469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).