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4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid

C30H35N3O3 — CID 155633034

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCC(Cc3nc(C4(CN[C@H]5CC5c5ccccc5)CC4)no3)CC2)cc1
InChIInChI=1S/C30H35N3O3/c34-28(35)24-12-10-21(11-13-24)16-20-6-8-22(9-7-20)17-27-32-29(33-36-27)30(14-15-30)19-31-26-18-25(26)23-4-2-1-3-5-23/h1-5,10-13,20,22,25-26,31H,6-9,14-19H2,(H,34,35)/t20?,22?,25?,26-/m0/s1
InChIKeyYJYIWQABSABTEB-PFLWBEKGSA-N
MW485.63 g/mol
LogP5.54
Rot. Bonds10

About 4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid

4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid (PubChem CID 155633034) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid
PubChem CID155633034
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCC(Cc3nc(C4(CN[C@H]5CC5c5ccccc5)CC4)no3)CC2)cc1
InChIInChI=1S/C30H35N3O3/c34-28(35)24-12-10-21(11-13-24)16-20-6-8-22(9-7-20)17-27-32-29(33-36-27)30(14-15-30)19-31-26-18-25(26)23-4-2-1-3-5-23/h1-5,10-13,20,22,25-26,31H,6-9,14-19H2,(H,34,35)/t20?,22?,25?,26-/m0/s1
InChIKeyYJYIWQABSABTEB-PFLWBEKGSA-N
XLogP5.54
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid (CID 155633034) is 4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid is O=C(O)c1ccc(CC2CCC(Cc3nc(C4(CN[C@H]5CC5c5ccccc5)CC4)no3)CC2)cc1.
What is the InChIKey of 4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid?
The InChIKey is YJYIWQABSABTEB-PFLWBEKGSA-N. The full InChI is InChI=1S/C30H35N3O3/c34-28(35)24-12-10-21(11-13-24)16-20-6-8-22(9-7-20)17-27-32-29(33-36-27)30(14-15-30)19-31-26-18-25(26)23-4-2-1-3-5-23/h1-5,10-13,20,22,25-26,31H,6-9,14-19H2,(H,34,35)/t20?,22?,25?,26-/m0/s1.
What are the key properties of 4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid?
4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid has a molecular weight of 485.63 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid is sourced from PubChem (CID 155633034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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