(2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

C29H26N4O6S — CID 59477371

About (2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 59477371) has the molecular formula C29H26N4O6S and a molecular weight of 558.62 g/mol. Its IUPAC name is (2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 59477371
• Molecular Formula: C29H26N4O6S
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.16
• IUPAC Name: (2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)(C)c1nc(-c2ccc3c(c2)oc2ccc(S(=O)(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)cc23)no1
• InChI: InChI=1S/C29H26N4O6S/c1-29(2,3)28-31-26(32-39-28)16-8-10-20-21-14-18(9-11-24(21)38-25(20)13-16)40(36,37)33-23(27(34)35)12-17-15-30-22-7-5-4-6-19(17)22/h4-11,13-15,23,30,33H,12H2,1-3H3,(H,34,35)/t23-/m0/s1
• InChIKey: SNUMJPLIVDCWGG-QHCPKHFHSA-N
• XLogP: 5.39
• TPSA: 151.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 59477371) is (2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is CC(C)(C)c1nc(-c2ccc3c(c2)oc2ccc(S(=O)(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)cc23)no1.

What is the InChIKey of (2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is SNUMJPLIVDCWGG-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26N4O6S/c1-29(2,3)28-31-26(32-39-28)16-8-10-20-21-14-18(9-11-24(21)38-25(20)13-16)40(36,37)33-23(27(34)35)12-17-15-30-22-7-5-4-6-19(17)22/h4-11,13-15,23,30,33H,12H2,1-3H3,(H,34,35)/t23-/m0/s1.

What are the key properties of (2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 558.62 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 59477371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).