methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C38H44F3N3O7S2 — CID 71519695

IUPACmethyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc(CO)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H44F3N3O7S2/c1-37(2,3)21-22-44(53(49,50)28-17-15-25(23-45)16-18-28)29(24-46)30-19-20-31(52-30)34(38(39,40)41)43-35(47)33(42-36(48)51-4)32(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20,29,32-34,45-46H,21-24H2,1-4H3,(H,42,48)(H,43,47)/t29-,33+,34-/m1/s1
InChIKeyBWSNWUMZRJLIMW-IUXHJFJISA-N
MW775.91 g/mol
LogP6.68
Rot. Bonds15

About methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 71519695) has the molecular formula C38H44F3N3O7S2 and a molecular weight of 775.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID71519695
Molecular FormulaC38H44F3N3O7S2
Molecular Weight775.91 g/mol
Exact Mass775.26
IUPAC Namemethyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc(CO)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H44F3N3O7S2/c1-37(2,3)21-22-44(53(49,50)28-17-15-25(23-45)16-18-28)29(24-46)30-19-20-31(52-30)34(38(39,40)41)43-35(47)33(42-36(48)51-4)32(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20,29,32-34,45-46H,21-24H2,1-4H3,(H,42,48)(H,43,47)/t29-,33+,34-/m1/s1
InChIKeyBWSNWUMZRJLIMW-IUXHJFJISA-N
XLogP6.68
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.91
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 71519695) is methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(CCC(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-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is BWSNWUMZRJLIMW-IUXHJFJISA-N. The full InChI is InChI=1S/C38H44F3N3O7S2/c1-37(2,3)21-22-44(53(49,50)28-17-15-25(23-45)16-18-28)29(24-46)30-19-20-31(52-30)34(38(39,40)41)43-35(47)33(42-36(48)51-4)32(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20,29,32-34,45-46H,21-24H2,1-4H3,(H,42,48)(H,43,47)/t29-,33+,34-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 775.91 g/mol, XLogP of 6.68, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(hydroxymethyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 71519695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).