(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid

C30H26F3N3O5S — CID 59901447

IUPAC(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)C[C@@H](NS(=O)(=O)c1cccc(-c2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3)c2)c1)c1ccccc1
InChIInChI=1S/C30H26F3N3O5S/c31-30(32,33)24-14-12-20(13-15-24)19-34-29(39)35-25-10-4-8-22(16-25)23-9-5-11-26(17-23)42(40,41)36-27(18-28(37)38)21-6-2-1-3-7-21/h1-17,27,36H,18-19H2,(H,37,38)(H2,34,35,39)/t27-/m1/s1
InChIKeyNFQMOZIWRODXTN-HHHXNRCGSA-N
MW597.62 g/mol
LogP6.19
Rot. Bonds10

About (3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid

(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 59901447) has the molecular formula C30H26F3N3O5S and a molecular weight of 597.62 g/mol. Its IUPAC name is (3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid
PubChem CID59901447
Molecular FormulaC30H26F3N3O5S
Molecular Weight597.62 g/mol
Exact Mass597.15
IUPAC Name(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)C[C@@H](NS(=O)(=O)c1cccc(-c2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3)c2)c1)c1ccccc1
InChIInChI=1S/C30H26F3N3O5S/c31-30(32,33)24-14-12-20(13-15-24)19-34-29(39)35-25-10-4-8-22(16-25)23-9-5-11-26(17-23)42(40,41)36-27(18-28(37)38)21-6-2-1-3-7-21/h1-17,27,36H,18-19H2,(H,37,38)(H2,34,35,39)/t27-/m1/s1
InChIKeyNFQMOZIWRODXTN-HHHXNRCGSA-N
XLogP6.19
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid with MolForge

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Related Compounds

3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092808
(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 59901420
(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112
3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 22591856
3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 142000261
3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid
CID 21043153
(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023138
3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid
CID 142000263
3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092933
1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231284
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 102432449

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid (CID 59901447) is (3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid is O=C(O)C[C@@H](NS(=O)(=O)c1cccc(-c2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3)c2)c1)c1ccccc1.
What is the InChIKey of (3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is NFQMOZIWRODXTN-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H26F3N3O5S/c31-30(32,33)24-14-12-20(13-15-24)19-34-29(39)35-25-10-4-8-22(16-25)23-9-5-11-26(17-23)42(40,41)36-27(18-28(37)38)21-6-2-1-3-7-21/h1-17,27,36H,18-19H2,(H,37,38)(H2,34,35,39)/t27-/m1/s1.
What are the key properties of (3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid?
(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 597.62 g/mol, XLogP of 6.19, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 59901447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).