(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid

C33H27N3O6S — CID 68716404

IUPAC(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCN([C@@H](Cc1c[nH]c2ccccc12)C(=O)O)S(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C33H27N3O6S/c1-36(29(33(38)39)18-24-20-34-28-8-4-3-7-27(24)28)43(40,41)26-16-12-22(13-17-26)21-10-14-25(15-11-21)35-32(37)31-19-23-6-2-5-9-30(23)42-31/h2-17,19-20,29,34H,18H2,1H3,(H,35,37)(H,38,39)/t29-/m0/s1
InChIKeyOXENKDJASKTJBC-LJAQVGFWSA-N
MW593.66 g/mol
LogP6.15
Rot. Bonds9

About (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 68716404) has the molecular formula C33H27N3O6S and a molecular weight of 593.66 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID68716404
Molecular FormulaC33H27N3O6S
Molecular Weight593.66 g/mol
Exact Mass593.16
IUPAC Name(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCN([C@@H](Cc1c[nH]c2ccccc12)C(=O)O)S(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C33H27N3O6S/c1-36(29(33(38)39)18-24-20-34-28-8-4-3-7-27(24)28)43(40,41)26-16-12-22(13-17-26)21-10-14-25(15-11-21)35-32(37)31-19-23-6-2-5-9-30(23)42-31/h2-17,19-20,29,34H,18H2,1H3,(H,35,37)(H,38,39)/t29-/m0/s1
InChIKeyOXENKDJASKTJBC-LJAQVGFWSA-N
XLogP6.15
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 56.15
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]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 68716404) is (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid is CN([C@@H](Cc1c[nH]c2ccccc12)C(=O)O)S(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is OXENKDJASKTJBC-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H27N3O6S/c1-36(29(33(38)39)18-24-20-34-28-8-4-3-7-27(24)28)43(40,41)26-16-12-22(13-17-26)21-10-14-25(15-11-21)35-32(37)31-19-23-6-2-5-9-30(23)42-31/h2-17,19-20,29,34H,18H2,1H3,(H,35,37)(H,38,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 593.66 g/mol, XLogP of 6.15, 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]sulfonyl-methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 68716404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).