2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid

C29H28F3N5O6S2 — CID 66717659

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(NCc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C29H28F3N5O6S2/c1-28(2,3)43-27(40)37(16-24(38)39)22-8-6-7-20(35-22)26(45(41,42)23-9-4-5-14-33-23)34-15-18-10-12-19(13-11-18)25-36-21(17-44-25)29(30,31)32/h4-14,17,26,34H,15-16H2,1-3H3,(H,38,39)
InChIKeyFYRNWHBQWFHYTL-UHFFFAOYSA-N
MW663.70 g/mol
LogP5.71
Rot. Bonds10

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717659) has the molecular formula C29H28F3N5O6S2 and a molecular weight of 663.70 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717659
Molecular FormulaC29H28F3N5O6S2
Molecular Weight663.70 g/mol
Exact Mass663.14
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(NCc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C29H28F3N5O6S2/c1-28(2,3)43-27(40)37(16-24(38)39)22-8-6-7-20(35-22)26(45(41,42)23-9-4-5-14-33-23)34-15-18-10-12-19(13-11-18)25-36-21(17-44-25)29(30,31)32/h4-14,17,26,34H,15-16H2,1-3H3,(H,38,39)
InChIKeyFYRNWHBQWFHYTL-UHFFFAOYSA-N
XLogP5.71
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 66717659) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(NCc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is FYRNWHBQWFHYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O6S2/c1-28(2,3)43-27(40)37(16-24(38)39)22-8-6-7-20(35-22)26(45(41,42)23-9-4-5-14-33-23)34-15-18-10-12-19(13-11-18)25-36-21(17-44-25)29(30,31)32/h4-14,17,26,34H,15-16H2,1-3H3,(H,38,39).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 663.70 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).