[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C38H45FN8O8 — CID 163221738

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)NCCOCCOCC(=O)N1CCC(n2cc(-c3cnc(N)c(C(=O)O[C@@H](C(=O)Nc4ccc(F)cc4)c4ccccc4)n3)cn2)CC1
InChIInChI=1S/C38H45FN8O8/c1-38(2,3)55-37(51)41-15-18-52-19-20-53-24-31(48)46-16-13-29(14-17-46)47-23-26(21-43-47)30-22-42-34(40)32(45-30)36(50)54-33(25-7-5-4-6-8-25)35(49)44-28-11-9-27(39)10-12-28/h4-12,21-23,29,33H,13-20,24H2,1-3H3,(H2,40,42)(H,41,51)(H,44,49)/t33-/m1/s1
InChIKeyJBYBNMHSYUDHFG-MGBGTMOVSA-N
MW760.82 g/mol
LogP4.32
Rot. Bonds15

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221738) has the molecular formula C38H45FN8O8 and a molecular weight of 760.82 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221738
Molecular FormulaC38H45FN8O8
Molecular Weight760.82 g/mol
Exact Mass760.33
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)NCCOCCOCC(=O)N1CCC(n2cc(-c3cnc(N)c(C(=O)O[C@@H](C(=O)Nc4ccc(F)cc4)c4ccccc4)n3)cn2)CC1
InChIInChI=1S/C38H45FN8O8/c1-38(2,3)55-37(51)41-15-18-52-19-20-53-24-31(48)46-16-13-29(14-17-46)47-23-26(21-43-47)30-22-42-34(40)32(45-30)36(50)54-33(25-7-5-4-6-8-25)35(49)44-28-11-9-27(39)10-12-28/h4-12,21-23,29,33H,13-20,24H2,1-3H3,(H2,40,42)(H,41,51)(H,44,49)/t33-/m1/s1
InChIKeyJBYBNMHSYUDHFG-MGBGTMOVSA-N
XLogP4.32
TPSA202.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.82
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221738) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.
What is the SMILES notation for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is CC(C)(C)OC(=O)NCCOCCOCC(=O)N1CCC(n2cc(-c3cnc(N)c(C(=O)O[C@@H](C(=O)Nc4ccc(F)cc4)c4ccccc4)n3)cn2)CC1.
What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is JBYBNMHSYUDHFG-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H45FN8O8/c1-38(2,3)55-37(51)41-15-18-52-19-20-53-24-31(48)46-16-13-29(14-17-46)47-23-26(21-43-47)30-22-42-34(40)32(45-30)36(50)54-33(25-7-5-4-6-8-25)35(49)44-28-11-9-27(39)10-12-28/h4-12,21-23,29,33H,13-20,24H2,1-3H3,(H2,40,42)(H,41,51)(H,44,49)/t33-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 760.82 g/mol, XLogP of 4.32, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).