N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide

C27H25F3N2O4S3 — CID 15947499

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C27H25F3N2O4S3/c28-21-14-23(30)26(15-22(21)29)39(35,36)32(16-20-9-5-11-38-20)17-25(33)24(12-18-6-2-1-3-7-18)31-27(34)13-19-8-4-10-37-19/h1-11,14-15,24-25,33H,12-13,16-17H2,(H,31,34)/t24-,25+/m0/s1
InChIKeyCMHNHTVXDRAARQ-LOSJGSFVSA-N
MW594.70 g/mol
LogP4.75
Rot. Bonds12

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 15947499) has the molecular formula C27H25F3N2O4S3 and a molecular weight of 594.70 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide
PubChem CID15947499
Molecular FormulaC27H25F3N2O4S3
Molecular Weight594.70 g/mol
Exact Mass594.09
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C27H25F3N2O4S3/c28-21-14-23(30)26(15-22(21)29)39(35,36)32(16-20-9-5-11-38-20)17-25(33)24(12-18-6-2-1-3-7-18)31-27(34)13-19-8-4-10-37-19/h1-11,14-15,24-25,33H,12-13,16-17H2,(H,31,34)/t24-,25+/m0/s1
InChIKeyCMHNHTVXDRAARQ-LOSJGSFVSA-N
XLogP4.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide (CID 15947499) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is CMHNHTVXDRAARQ-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H25F3N2O4S3/c28-21-14-23(30)26(15-22(21)29)39(35,36)32(16-20-9-5-11-38-20)17-25(33)24(12-18-6-2-1-3-7-18)31-27(34)13-19-8-4-10-37-19/h1-11,14-15,24-25,33H,12-13,16-17H2,(H,31,34)/t24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 594.70 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 15947499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).