(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid

C27H22N4O6S — CID 11443957

IUPAC(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)cc2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C27H22N4O6S/c32-26(25-13-19-3-1-2-4-24(19)37-25)30-20-9-5-17(6-10-20)18-7-11-22(12-8-18)38(35,36)31-23(27(33)34)14-21-15-28-16-29-21/h1-13,15-16,23,31H,14H2,(H,28,29)(H,30,32)(H,33,34)/t23-/m0/s1
InChIKeyDCFQDPBZWWAPCG-QHCPKHFHSA-N
MW530.56 g/mol
LogP4.05
Rot. Bonds9

About (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 11443957) has the molecular formula C27H22N4O6S and a molecular weight of 530.56 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID11443957
Molecular FormulaC27H22N4O6S
Molecular Weight530.56 g/mol
Exact Mass530.13
IUPAC Name(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)cc2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C27H22N4O6S/c32-26(25-13-19-3-1-2-4-24(19)37-25)30-20-9-5-17(6-10-20)18-7-11-22(12-8-18)38(35,36)31-23(27(33)34)14-21-15-28-16-29-21/h1-13,15-16,23,31H,14H2,(H,28,29)(H,30,32)(H,33,34)/t23-/m0/s1
InChIKeyDCFQDPBZWWAPCG-QHCPKHFHSA-N
XLogP4.05
TPSA154.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 11443957) is (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)cc2)cc1)c1cc2ccccc2o1.
What is the InChIKey of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is DCFQDPBZWWAPCG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22N4O6S/c32-26(25-13-19-3-1-2-4-24(19)37-25)30-20-9-5-17(6-10-20)18-7-11-22(12-8-18)38(35,36)31-23(27(33)34)14-21-15-28-16-29-21/h1-13,15-16,23,31H,14H2,(H,28,29)(H,30,32)(H,33,34)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 530.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 11443957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).