3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane

C33H44N8O5S — CID 144863229

IUPAC3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
SMILESCC.Cc1cc(-c2ccnc(Nc3cnn(CC(NC(=O)OC(C)(C)C)C(=O)O)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C31H38N8O5S.C2H6/c1-18-12-19(8-9-20(18)13-33-25(40)24-15-34-27(45-24)30(2,3)4)22-10-11-32-28(37-22)36-21-14-35-39(16-21)17-23(26(41)42)38-29(43)44-31(5,6)7;1-2/h8-12,14-16,23H,13,17H2,1-7H3,(H,33,40)(H,38,43)(H,41,42)(H,32,36,37);1-2H3
InChIKeyDVAAPPWKBLZTEB-UHFFFAOYSA-N
MW664.83 g/mol
LogP6.08
Rot. Bonds10

About 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane

3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane (PubChem CID 144863229) has the molecular formula C33H44N8O5S and a molecular weight of 664.83 g/mol. Its IUPAC name is 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane.

Molecular Properties

Compound Name3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
PubChem CID144863229
Molecular FormulaC33H44N8O5S
Molecular Weight664.83 g/mol
Exact Mass664.32
IUPAC Name3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
SMILESCC.Cc1cc(-c2ccnc(Nc3cnn(CC(NC(=O)OC(C)(C)C)C(=O)O)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C31H38N8O5S.C2H6/c1-18-12-19(8-9-20(18)13-33-25(40)24-15-34-27(45-24)30(2,3)4)22-10-11-32-28(37-22)36-21-14-35-39(16-21)17-23(26(41)42)38-29(43)44-31(5,6)7;1-2/h8-12,14-16,23H,13,17H2,1-7H3,(H,33,40)(H,38,43)(H,41,42)(H,32,36,37);1-2H3
InChIKeyDVAAPPWKBLZTEB-UHFFFAOYSA-N
XLogP6.08
TPSA173.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane?
The IUPAC name of 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane (CID 144863229) is 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane.
What is the SMILES notation for 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane?
The canonical SMILES for 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane is CC.Cc1cc(-c2ccnc(Nc3cnn(CC(NC(=O)OC(C)(C)C)C(=O)O)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane?
The InChIKey is DVAAPPWKBLZTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O5S.C2H6/c1-18-12-19(8-9-20(18)13-33-25(40)24-15-34-27(45-24)30(2,3)4)22-10-11-32-28(37-22)36-21-14-35-39(16-21)17-23(26(41)42)38-29(43)44-31(5,6)7;1-2/h8-12,14-16,23H,13,17H2,1-7H3,(H,33,40)(H,38,43)(H,41,42)(H,32,36,37);1-2H3.
What are the key properties of 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane?
3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane has a molecular weight of 664.83 g/mol, XLogP of 6.08, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane is sourced from PubChem (CID 144863229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).