4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid

C28H28Cl2N6O4 — CID 53317387

IUPAC4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(C3CCN(CCC(=O)N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)CC3)n2)cc1
InChIInChI=1S/C28H28Cl2N6O4/c29-19-14-21-22(15-20(19)30)32-26(31-21)23-2-1-10-36(23)24(37)9-13-35-11-7-17(8-12-35)27-33-25(34-40-27)16-3-5-18(6-4-16)28(38)39/h3-6,14-15,17,23H,1-2,7-13H2,(H,31,32)(H,38,39)/t23-/m0/s1
InChIKeyXRBSZQSBXQMEGT-QHCPKHFHSA-N
MW583.48 g/mol
LogP5.55
Rot. Bonds7

About 4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 53317387) has the molecular formula C28H28Cl2N6O4 and a molecular weight of 583.48 g/mol. Its IUPAC name is 4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID53317387
Molecular FormulaC28H28Cl2N6O4
Molecular Weight583.48 g/mol
Exact Mass582.15
IUPAC Name4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(C3CCN(CCC(=O)N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)CC3)n2)cc1
InChIInChI=1S/C28H28Cl2N6O4/c29-19-14-21-22(15-20(19)30)32-26(31-21)23-2-1-10-36(23)24(37)9-13-35-11-7-17(8-12-35)27-33-25(34-40-27)16-3-5-18(6-4-16)28(38)39/h3-6,14-15,17,23H,1-2,7-13H2,(H,31,32)(H,38,39)/t23-/m0/s1
InChIKeyXRBSZQSBXQMEGT-QHCPKHFHSA-N
XLogP5.55
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.48
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 53317387) is 4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2noc(C3CCN(CCC(=O)N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)CC3)n2)cc1.
What is the InChIKey of 4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is XRBSZQSBXQMEGT-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28Cl2N6O4/c29-19-14-21-22(15-20(19)30)32-26(31-21)23-2-1-10-36(23)24(37)9-13-35-11-7-17(8-12-35)27-33-25(34-40-27)16-3-5-18(6-4-16)28(38)39/h3-6,14-15,17,23H,1-2,7-13H2,(H,31,32)(H,38,39)/t23-/m0/s1.
What are the key properties of 4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 583.48 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[3-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 53317387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).