(3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid

C39H42F3N5O8 — CID 155406946

About (3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid

(3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid (PubChem CID 155406946) has the molecular formula C39H42F3N5O8 and a molecular weight of 765.79 g/mol. Its IUPAC name is (3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid
• PubChem CID: 155406946
• Molecular Formula: C39H42F3N5O8
• Molecular Weight: 765.79 g/mol
• Exact Mass: 765.30
• IUPAC Name: (3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid
• SMILES: CC1C(c2c(F)ccc(F)c2F)CC(NC(=O)OC(C)(C)C)C(=O)N1CCOCCOC/C=C/c1cnc2c(c1)[C@@]1(Cc3cc(C(=O)O)cnc3C1)C(=O)N2
• InChI: InChI=1S/C39H42F3N5O8/c1-21-25(31-27(40)7-8-28(41)32(31)42)16-29(45-37(52)55-38(2,3)4)34(48)47(21)9-11-54-13-12-53-10-5-6-22-14-26-33(44-19-22)46-36(51)39(26)17-23-15-24(35(49)50)20-43-30(23)18-39/h5-8,14-15,19-21,25,29H,9-13,16-18H2,1-4H3,(H,45,52)(H,49,50)(H,44,46,51)/b6-5+/t21?,25?,29?,39-/m0/s1
• InChIKey: VFKWQZCBPYMKCO-ANCMTCBISA-N
• XLogP: 4.93
• TPSA: 169.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.79
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid?

The IUPAC name of (3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid (CID 155406946) is (3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid.

What is the SMILES notation for (3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid?

The canonical SMILES for (3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid is CC1C(c2c(F)ccc(F)c2F)CC(NC(=O)OC(C)(C)C)C(=O)N1CCOCCOC/C=C/c1cnc2c(c1)[C@@]1(Cc3cc(C(=O)O)cnc3C1)C(=O)N2.

What is the InChIKey of (3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid?

The InChIKey is VFKWQZCBPYMKCO-ANCMTCBISA-N. The full InChI is InChI=1S/C39H42F3N5O8/c1-21-25(31-27(40)7-8-28(41)32(31)42)16-29(45-37(52)55-38(2,3)4)34(48)47(21)9-11-54-13-12-53-10-5-6-22-14-26-33(44-19-22)46-36(51)39(26)17-23-15-24(35(49)50)20-43-30(23)18-39/h5-8,14-15,19-21,25,29H,9-13,16-18H2,1-4H3,(H,45,52)(H,49,50)(H,44,46,51)/b6-5+/t21?,25?,29?,39-/m0/s1.

What are the key properties of (3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid?

(3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid has a molecular weight of 765.79 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid is sourced from PubChem (CID 155406946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).