(2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C25H23N3O6S — CID 59788443

IUPAC(2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cn2)cc1)C(=O)O
InChIInChI=1S/C25H23N3O6S/c1-15(2)23(25(30)31)28-35(32,33)19-10-7-16(8-11-19)20-12-9-18(14-26-20)27-24(29)22-13-17-5-3-4-6-21(17)34-22/h3-15,23,28H,1-2H3,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyGWMKILBMVBOGBL-QHCPKHFHSA-N
MW493.54 g/mol
LogP4.13
Rot. Bonds8

About (2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 59788443) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is (2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID59788443
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name(2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cn2)cc1)C(=O)O
InChIInChI=1S/C25H23N3O6S/c1-15(2)23(25(30)31)28-35(32,33)19-10-7-16(8-11-19)20-12-9-18(14-26-20)27-24(29)22-13-17-5-3-4-6-21(17)34-22/h3-15,23,28H,1-2H3,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyGWMKILBMVBOGBL-QHCPKHFHSA-N
XLogP4.13
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 59788443) is (2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is GWMKILBMVBOGBL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-15(2)23(25(30)31)28-35(32,33)19-10-7-16(8-11-19)20-12-9-18(14-26-20)27-24(29)22-13-17-5-3-4-6-21(17)34-22/h3-15,23,28H,1-2H3,(H,27,29)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 493.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59788443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).