ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate

C30H32N4O5 — CID 139561971

IUPACethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12
InChIInChI=1S/C30H32N4O5/c1-5-38-26(35)17-22-11-6-7-13-23(22)33-28(36)27-25-14-9-15-34(25)19-24(32-27)21-12-8-10-20(16-21)18-31-29(37)39-30(2,3)4/h6-16,19H,5,17-18H2,1-4H3,(H,31,37)(H,33,36)
InChIKeyFFKBJLGAJQWSIO-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.38
Rot. Bonds8

About ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate (PubChem CID 139561971) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate
PubChem CID139561971
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Nameethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12
InChIInChI=1S/C30H32N4O5/c1-5-38-26(35)17-22-11-6-7-13-23(22)33-28(36)27-25-14-9-15-34(25)19-24(32-27)21-12-8-10-20(16-21)18-31-29(37)39-30(2,3)4/h6-16,19H,5,17-18H2,1-4H3,(H,31,37)(H,33,36)
InChIKeyFFKBJLGAJQWSIO-UHFFFAOYSA-N
XLogP5.38
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate (CID 139561971) is ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12.
What is the InChIKey of ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate?
The InChIKey is FFKBJLGAJQWSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-5-38-26(35)17-22-11-6-7-13-23(22)33-28(36)27-25-14-9-15-34(25)19-24(32-27)21-12-8-10-20(16-21)18-31-29(37)39-30(2,3)4/h6-16,19H,5,17-18H2,1-4H3,(H,31,37)(H,33,36).
What are the key properties of ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate has a molecular weight of 528.61 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139561971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).