methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate

C35H38F3N3O7S2 — CID 71522865

IUPACmethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(C(C)C)S(=O)(=O)c2ccc(CO)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38F3N3O7S2/c1-22(2)41(50(46,47)26-16-14-23(20-42)15-17-26)27(21-43)28-18-19-29(49-28)32(35(36,37)38)40-33(44)31(39-34(45)48-3)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,22,27,30-32,42-43H,20-21H2,1-3H3,(H,39,45)(H,40,44)/t27-,31+,32-/m1/s1
InChIKeyJENDYNQVPBLXRL-RKVVATLDSA-N
MW733.83 g/mol
LogP5.65
Rot. Bonds14

About methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate (PubChem CID 71522865) has the molecular formula C35H38F3N3O7S2 and a molecular weight of 733.83 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate
PubChem CID71522865
Molecular FormulaC35H38F3N3O7S2
Molecular Weight733.83 g/mol
Exact Mass733.21
IUPAC Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(C(C)C)S(=O)(=O)c2ccc(CO)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38F3N3O7S2/c1-22(2)41(50(46,47)26-16-14-23(20-42)15-17-26)27(21-43)28-18-19-29(49-28)32(35(36,37)38)40-33(44)31(39-34(45)48-3)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,22,27,30-32,42-43H,20-21H2,1-3H3,(H,39,45)(H,40,44)/t27-,31+,32-/m1/s1
InChIKeyJENDYNQVPBLXRL-RKVVATLDSA-N
XLogP5.65
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.83
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate (CID 71522865) is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(C(C)C)S(=O)(=O)c2ccc(CO)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate?
The InChIKey is JENDYNQVPBLXRL-RKVVATLDSA-N. The full InChI is InChI=1S/C35H38F3N3O7S2/c1-22(2)41(50(46,47)26-16-14-23(20-42)15-17-26)27(21-43)28-18-19-29(49-28)32(35(36,37)38)40-33(44)31(39-34(45)48-3)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,22,27,30-32,42-43H,20-21H2,1-3H3,(H,39,45)(H,40,44)/t27-,31+,32-/m1/s1.
What are the key properties of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate has a molecular weight of 733.83 g/mol, XLogP of 5.65, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 71522865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).