[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C26H36F3N5O9S — CID 122615909

IUPAC[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESCC(C)n1cc(S(=O)(=O)N2C[C@H](CNC(=O)C(C)(C)O)Oc3ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc32)c(OCCO)n1
InChIInChI=1S/C26H36F3N5O9S/c1-15(2)32-14-20(21(31-32)42-10-9-35)44(40,41)33-13-17(12-30-22(36)24(3,4)39)43-19-8-7-16(11-18(19)33)34(23(37)38)25(5,6)26(27,28)29/h7-8,11,14-15,17,35,39H,9-10,12-13H2,1-6H3,(H,30,36)(H,37,38)/t17-/m0/s1
InChIKeyBFSCXNZGUFSVAI-KRWDZBQOSA-N
MW651.66 g/mol
LogP2.50
Rot. Bonds11

About [(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122615909) has the molecular formula C26H36F3N5O9S and a molecular weight of 651.66 g/mol. Its IUPAC name is [(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

Compound Name[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
PubChem CID122615909
Molecular FormulaC26H36F3N5O9S
Molecular Weight651.66 g/mol
Exact Mass651.22
IUPAC Name[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESCC(C)n1cc(S(=O)(=O)N2C[C@H](CNC(=O)C(C)(C)O)Oc3ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc32)c(OCCO)n1
InChIInChI=1S/C26H36F3N5O9S/c1-15(2)32-14-20(21(31-32)42-10-9-35)44(40,41)33-13-17(12-30-22(36)24(3,4)39)43-19-8-7-16(11-18(19)33)34(23(37)38)25(5,6)26(27,28)29/h7-8,11,14-15,17,35,39H,9-10,12-13H2,1-6H3,(H,30,36)(H,37,38)/t17-/m0/s1
InChIKeyBFSCXNZGUFSVAI-KRWDZBQOSA-N
XLogP2.50
TPSA183.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.66
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The IUPAC name of [(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122615909) is [(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.
What is the SMILES notation for [(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The canonical SMILES for [(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CC(C)n1cc(S(=O)(=O)N2C[C@H](CNC(=O)C(C)(C)O)Oc3ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc32)c(OCCO)n1.
What is the InChIKey of [(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The InChIKey is BFSCXNZGUFSVAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H36F3N5O9S/c1-15(2)32-14-20(21(31-32)42-10-9-35)44(40,41)33-13-17(12-30-22(36)24(3,4)39)43-19-8-7-16(11-18(19)33)34(23(37)38)25(5,6)26(27,28)29/h7-8,11,14-15,17,35,39H,9-10,12-13H2,1-6H3,(H,30,36)(H,37,38)/t17-/m0/s1.
What are the key properties of [(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 651.66 g/mol, XLogP of 2.50, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122615909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).