[4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate

C27H37F3N2O9S2 — CID 59131609

IUPAC[4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37F3N2O9S2/c1-18(2)16-32(42(35,36)22-13-11-20(39-6)12-14-22)17-24(33)23(31-25(34)40-26(3,4)5)15-19-7-9-21(10-8-19)41-43(37,38)27(28,29)30/h7-14,18,23-24,33H,15-17H2,1-6H3,(H,31,34)/t23-,24+/m0/s1
InChIKeyPKHLNJQWEWWDAI-BJKOFHAPSA-N
MW654.73 g/mol
LogP4.07
Rot. Bonds13

About [4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate

[4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate (PubChem CID 59131609) has the molecular formula C27H37F3N2O9S2 and a molecular weight of 654.73 g/mol. Its IUPAC name is [4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate
PubChem CID59131609
Molecular FormulaC27H37F3N2O9S2
Molecular Weight654.73 g/mol
Exact Mass654.19
IUPAC Name[4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37F3N2O9S2/c1-18(2)16-32(42(35,36)22-13-11-20(39-6)12-14-22)17-24(33)23(31-25(34)40-26(3,4)5)15-19-7-9-21(10-8-19)41-43(37,38)27(28,29)30/h7-14,18,23-24,33H,15-17H2,1-6H3,(H,31,34)/t23-,24+/m0/s1
InChIKeyPKHLNJQWEWWDAI-BJKOFHAPSA-N
XLogP4.07
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.73
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate (CID 59131609) is [4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate?
The InChIKey is PKHLNJQWEWWDAI-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H37F3N2O9S2/c1-18(2)16-32(42(35,36)22-13-11-20(39-6)12-14-22)17-24(33)23(31-25(34)40-26(3,4)5)15-19-7-9-21(10-8-19)41-43(37,38)27(28,29)30/h7-14,18,23-24,33H,15-17H2,1-6H3,(H,31,34)/t23-,24+/m0/s1.
What are the key properties of [4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate?
[4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate has a molecular weight of 654.73 g/mol, XLogP of 4.07, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59131609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).