(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid

C27H26N2O6S — CID 11179683

IUPAC(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H26N2O6S/c1-17(2)15-23(27(31)32)29-36(33,34)22-13-9-19(10-14-22)18-7-11-21(12-8-18)28-26(30)25-16-20-5-3-4-6-24(20)35-25/h3-14,16-17,23,29H,15H2,1-2H3,(H,28,30)(H,31,32)/t23-/m0/s1
InChIKeyLBBPJNWJEYJGRW-QHCPKHFHSA-N
MW506.58 g/mol
LogP5.13
Rot. Bonds9

About (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid

(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid (PubChem CID 11179683) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid
PubChem CID11179683
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Name(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H26N2O6S/c1-17(2)15-23(27(31)32)29-36(33,34)22-13-9-19(10-14-22)18-7-11-21(12-8-18)28-26(30)25-16-20-5-3-4-6-24(20)35-25/h3-14,16-17,23,29H,15H2,1-2H3,(H,28,30)(H,31,32)/t23-/m0/s1
InChIKeyLBBPJNWJEYJGRW-QHCPKHFHSA-N
XLogP5.13
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid (CID 11179683) is (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid is CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid?
The InChIKey is LBBPJNWJEYJGRW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-17(2)15-23(27(31)32)29-36(33,34)22-13-9-19(10-14-22)18-7-11-21(12-8-18)28-26(30)25-16-20-5-3-4-6-24(20)35-25/h3-14,16-17,23,29H,15H2,1-2H3,(H,28,30)(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid?
(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid has a molecular weight of 506.58 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 11179683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).