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

C28H29N3O8S2 — CID 11467517

IUPAC(2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(NS(C)(=O)=O)c12
InChIInChI=1S/C28H29N3O8S2/c1-16(2)25(28(33)34)31-41(37,38)21-14-10-19(11-15-21)18-8-12-20(13-9-18)29-27(32)26-17(3)24-22(30-40(4,35)36)6-5-7-23(24)39-26/h5-16,25,30-31H,1-4H3,(H,29,32)(H,33,34)/t25-/m0/s1
InChIKeyFSIUHCOQNBURSE-VWLOTQADSA-N
MW599.69 g/mol
LogP4.42
Rot. Bonds10

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

(2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11467517) has the molecular formula C28H29N3O8S2 and a molecular weight of 599.69 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID11467517
Molecular FormulaC28H29N3O8S2
Molecular Weight599.69 g/mol
Exact Mass599.14
IUPAC Name(2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(NS(C)(=O)=O)c12
InChIInChI=1S/C28H29N3O8S2/c1-16(2)25(28(33)34)31-41(37,38)21-14-10-19(11-15-21)18-8-12-20(13-9-18)29-27(32)26-17(3)24-22(30-40(4,35)36)6-5-7-23(24)39-26/h5-16,25,30-31H,1-4H3,(H,29,32)(H,33,34)/t25-/m0/s1
InChIKeyFSIUHCOQNBURSE-VWLOTQADSA-N
XLogP4.42
TPSA171.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

N-({4'-[(1-Benzofuran-2-ylcarbonyl)amino]-1,1'-biphenyl-4-YL}sulfonyl)-L-valine
CID 6852146
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
(S)-2-{4''-[(5-Acetylamino-benzofuran-2-carbonyl)-amino]-biphenyl-4-sulfonylamino}-3-methyl-butyric acid
CID 44397568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11467517) is (2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(NS(C)(=O)=O)c12.
What is the InChIKey of (2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is FSIUHCOQNBURSE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N3O8S2/c1-16(2)25(28(33)34)31-41(37,38)21-14-10-19(11-15-21)18-8-12-20(13-9-18)29-27(32)26-17(3)24-22(30-40(4,35)36)6-5-7-23(24)39-26/h5-16,25,30-31H,1-4H3,(H,29,32)(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 599.69 g/mol, XLogP of 4.42, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11467517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).