tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate

C28H36N4O6 — CID 175509877

IUPACtert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(N2CCNC2=O)cc1)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H36N4O6/c1-27(2,3)37-24(34)19-9-11-20(12-10-19)30-23(33)22(31-26(36)38-28(4,5)6)17-18-7-13-21(14-8-18)32-16-15-29-25(32)35/h7-14,22H,15-17H2,1-6H3,(H,29,35)(H,30,33)(H,31,36)
InChIKeyXGACQPLWBVNVGQ-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.25
Rot. Bonds7

About tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate

tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate (PubChem CID 175509877) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate
PubChem CID175509877
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Nametert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(N2CCNC2=O)cc1)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H36N4O6/c1-27(2,3)37-24(34)19-9-11-20(12-10-19)30-23(33)22(31-26(36)38-28(4,5)6)17-18-7-13-21(14-8-18)32-16-15-29-25(32)35/h7-14,22H,15-17H2,1-6H3,(H,29,35)(H,30,33)(H,31,36)
InChIKeyXGACQPLWBVNVGQ-UHFFFAOYSA-N
XLogP4.25
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate with MolForge

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Related Compounds

4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 175514007
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid
CID 175395638
tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 175514026
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175395738
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate
CID 162041582
4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514016
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate (CID 175509877) is tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate is CC(C)(C)OC(=O)NC(Cc1ccc(N2CCNC2=O)cc1)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate?
The InChIKey is XGACQPLWBVNVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-27(2,3)37-24(34)19-9-11-20(12-10-19)30-23(33)22(31-26(36)38-28(4,5)6)17-18-7-13-21(14-8-18)32-16-15-29-25(32)35/h7-14,22H,15-17H2,1-6H3,(H,29,35)(H,30,33)(H,31,36).
What are the key properties of tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate?
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate has a molecular weight of 524.62 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate is sourced from PubChem (CID 175509877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).