(2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid

C25H24N4O9S2 — CID 45268522

IUPAC(2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(NS(C)(=O)=O)cccc4o3)cn2)cc1)C(=O)O
InChIInChI=1S/C25H24N4O9S2/c1-14(30)23(25(32)33)29-40(36,37)17-9-6-15(7-10-17)19-11-8-16(13-26-19)27-24(31)22-12-18-20(28-39(2,34)35)4-3-5-21(18)38-22/h3-14,23,28-30H,1-2H3,(H,27,31)(H,32,33)/t14?,23-/m0/s1
InChIKeySBXVFSKKCXNEDY-AQJFCTLQSA-N
MW588.62 g/mol
LogP2.23
Rot. Bonds10

About (2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid

(2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 45268522) has the molecular formula C25H24N4O9S2 and a molecular weight of 588.62 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid
PubChem CID45268522
Molecular FormulaC25H24N4O9S2
Molecular Weight588.62 g/mol
Exact Mass588.10
IUPAC Name(2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(NS(C)(=O)=O)cccc4o3)cn2)cc1)C(=O)O
InChIInChI=1S/C25H24N4O9S2/c1-14(30)23(25(32)33)29-40(36,37)17-9-6-15(7-10-17)19-11-8-16(13-26-19)27-24(31)22-12-18-20(28-39(2,34)35)4-3-5-21(18)38-22/h3-14,23,28-30H,1-2H3,(H,27,31)(H,32,33)/t14?,23-/m0/s1
InChIKeySBXVFSKKCXNEDY-AQJFCTLQSA-N
XLogP2.23
TPSA205.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11753701
methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 68715855
2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 174462467
methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 68711928
(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid
CID 53464760
2-[(4-methylphenyl)sulfonylamino]-N-(6-phenyl-3-pyridinyl)benzamide
CID 70789372
(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-pyridin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 11365269
(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 59788452
(2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11421461
(2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11455399
3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68716204
(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 11365532

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid (CID 45268522) is (2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid is CC(O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(NS(C)(=O)=O)cccc4o3)cn2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is SBXVFSKKCXNEDY-AQJFCTLQSA-N. The full InChI is InChI=1S/C25H24N4O9S2/c1-14(30)23(25(32)33)29-40(36,37)17-9-6-15(7-10-17)19-11-8-16(13-26-19)27-24(31)22-12-18-20(28-39(2,34)35)4-3-5-21(18)38-22/h3-14,23,28-30H,1-2H3,(H,27,31)(H,32,33)/t14?,23-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid?
(2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 588.62 g/mol, XLogP of 2.23, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[4-[5-[[4-(methanesulfonamido)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 45268522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).