tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C34H39N3O5 — CID 118731276

IUPACtert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C34H39N3O5/c1-33(2,3)41-25-18-16-24(17-19-25)21-28(32(40)42-34(4,5)6)36-30(38)22-37-29-15-11-10-14-26(29)35-27(31(37)39)20-23-12-8-7-9-13-23/h7-19,28H,20-22H2,1-6H3,(H,36,38)
InChIKeyCAKAMPHWANGNCA-UHFFFAOYSA-N
MW569.70 g/mol
LogP5.23
Rot. Bonds9

About tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 118731276) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID118731276
Molecular FormulaC34H39N3O5
Molecular Weight569.70 g/mol
Exact Mass569.29
IUPAC Nametert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C34H39N3O5/c1-33(2,3)41-25-18-16-24(17-19-25)21-28(32(40)42-34(4,5)6)36-30(38)22-37-29-15-11-10-14-26(29)35-27(31(37)39)20-23-12-8-7-9-13-23/h7-19,28H,20-22H2,1-6H3,(H,36,38)
InChIKeyCAKAMPHWANGNCA-UHFFFAOYSA-N
XLogP5.23
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 118731276) is tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is CC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21.
What is the InChIKey of tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is CAKAMPHWANGNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-33(2,3)41-25-18-16-24(17-19-25)21-28(32(40)42-34(4,5)6)36-30(38)22-37-29-15-11-10-14-26(29)35-27(31(37)39)20-23-12-8-7-9-13-23/h7-19,28H,20-22H2,1-6H3,(H,36,38).
What are the key properties of tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 569.70 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 118731276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).