(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C30H30N4O5S — CID 59901393

IUPAC(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)Nc4cccnc4)c3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C30H30N4O5S/c1-19-14-20(2)28(21(3)15-19)40(38,39)34-27(29(35)36)16-22-9-11-23(12-10-22)24-6-4-7-25(17-24)32-30(37)33-26-8-5-13-31-18-26/h4-15,17-18,27,34H,16H2,1-3H3,(H,35,36)(H2,32,33,37)/t27-/m0/s1
InChIKeyQCNAOXAJBUZSCW-MHZLTWQESA-N
MW558.66 g/mol
LogP5.29
Rot. Bonds9

About (2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 59901393) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is (2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID59901393
Molecular FormulaC30H30N4O5S
Molecular Weight558.66 g/mol
Exact Mass558.19
IUPAC Name(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)Nc4cccnc4)c3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C30H30N4O5S/c1-19-14-20(2)28(21(3)15-19)40(38,39)34-27(29(35)36)16-22-9-11-23(12-10-22)24-6-4-7-25(17-24)32-30(37)33-26-8-5-13-31-18-26/h4-15,17-18,27,34H,16H2,1-3H3,(H,35,36)(H2,32,33,37)/t27-/m0/s1
InChIKeyQCNAOXAJBUZSCW-MHZLTWQESA-N
XLogP5.29
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 59901393) is (2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)Nc4cccnc4)c3)cc2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is QCNAOXAJBUZSCW-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-19-14-20(2)28(21(3)15-19)40(38,39)34-27(29(35)36)16-22-9-11-23(12-10-22)24-6-4-7-25(17-24)32-30(37)33-26-8-5-13-31-18-26/h4-15,17-18,27,34H,16H2,1-3H3,(H,35,36)(H2,32,33,37)/t27-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 558.66 g/mol, XLogP of 5.29, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 59901393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).