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

C26H27F3N4O6S — CID 70941533

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(NCc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C26H27F3N4O6S/c1-25(2,3)39-24(36)33(16-22(34)35)21-8-4-7-20(32-21)23(40(37,38)19-6-5-13-30-15-19)31-14-17-9-11-18(12-10-17)26(27,28)29/h4-13,15,23,31H,14,16H2,1-3H3,(H,34,35)
InChIKeySUMFPAJJQXIDOR-UHFFFAOYSA-N
MW580.59 g/mol
LogP4.58
Rot. Bonds9

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

2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 70941533) has the molecular formula C26H27F3N4O6S and a molecular weight of 580.59 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID70941533
Molecular FormulaC26H27F3N4O6S
Molecular Weight580.59 g/mol
Exact Mass580.16
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(NCc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C26H27F3N4O6S/c1-25(2,3)39-24(36)33(16-22(34)35)21-8-4-7-20(32-21)23(40(37,38)19-6-5-13-30-15-19)31-14-17-9-11-18(12-10-17)26(27,28)29/h4-13,15,23,31H,14,16H2,1-3H3,(H,34,35)
InChIKeySUMFPAJJQXIDOR-UHFFFAOYSA-N
XLogP4.58
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 70941533) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(NCc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is SUMFPAJJQXIDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O6S/c1-25(2,3)39-24(36)33(16-22(34)35)21-8-4-7-20(32-21)23(40(37,38)19-6-5-13-30-15-19)31-14-17-9-11-18(12-10-17)26(27,28)29/h4-13,15,23,31H,14,16H2,1-3H3,(H,34,35).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 580.59 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 70941533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).