(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid

C28H29N3O6S — CID 11168614

IUPAC(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCNc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIInChI=1S/C28H29N3O6S/c1-16(2)25(28(33)34)31-38(35,36)21-14-10-19(11-15-21)18-8-12-20(13-9-18)30-27(32)26-17(3)24-22(29-4)6-5-7-23(24)37-26/h5-16,25,29,31H,1-4H3,(H,30,32)(H,33,34)/t25-/m0/s1
InChIKeyQAEKGVKCHDBGEN-VWLOTQADSA-N
MW535.62 g/mol
LogP5.09
Rot. Bonds9

About (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11168614) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID11168614
Molecular FormulaC28H29N3O6S
Molecular Weight535.62 g/mol
Exact Mass535.18
IUPAC Name(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCNc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIInChI=1S/C28H29N3O6S/c1-16(2)25(28(33)34)31-38(35,36)21-14-10-19(11-15-21)18-8-12-20(13-9-18)30-27(32)26-17(3)24-22(29-4)6-5-7-23(24)37-26/h5-16,25,29,31H,1-4H3,(H,30,32)(H,33,34)/t25-/m0/s1
InChIKeyQAEKGVKCHDBGEN-VWLOTQADSA-N
XLogP5.09
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

N-({4'-[(1-Benzofuran-2-ylcarbonyl)amino]-1,1'-biphenyl-4-YL}sulfonyl)-L-valine
CID 6852146
N-[2-[4-[[[2-[(Hydroxyamino)carbonyl]-4,6-dimethylphenyl](phenylmethyl)amino]sulfonyl]phenoxy]ethyl]-2-benzofurancarboxamide
CID 9830392
Biphenylsulfonamide carboxylate, 20
CID 24901485
dibenzofuran (DBF) scaffold, (R)-9
CID 25065318
dibenzofuran (DBF) scaffold, (R)-10
CID 25065514
dibenzofuran (DBF) scaffold, (R)-11
CID 25065515
dibenzofuran (DBF) scaffold, (R)-12
CID 25263233
dibenzofuran (DBF) scaffold, (S)-27
CID 25263241
dibenzofuran (DBF) scaffold, (S)-28
CID 25263242
dibenzofuran (DBF) scaffold, (S)-29
CID 25263243
(S)-2-{4''-[(5-Chloro-benzofuran-2-carbonyl)-amino]-biphenyl-4-sulfonylamino}-3-methyl-butyric acid
CID 11421151
(S)-2-{4''-[(5-Methoxy-benzofuran-2-carbonyl)-amino]-biphenyl-4-sulfonylamino}-3-methyl-butyric acid
CID 44397377

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid (CID 11168614) is (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid is CNc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12.
What is the InChIKey of (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is QAEKGVKCHDBGEN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-16(2)25(28(33)34)31-38(35,36)21-14-10-19(11-15-21)18-8-12-20(13-9-18)30-27(32)26-17(3)24-22(29-4)6-5-7-23(24)37-26/h5-16,25,29,31H,1-4H3,(H,30,32)(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 535.62 g/mol, XLogP of 5.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11168614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).