3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid

C34H37FN6O6 — CID 53372159

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid
SMILESCc1ccc(N2CCC(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)C2)cc1
InChIInChI=1S/C34H37FN6O6/c1-20-5-12-25(13-6-20)41-16-15-24(19-41)36-32(44)38-28(31(42)43)18-21-7-14-26(27(35)17-21)29-39-30(47-40-29)22-8-10-23(11-9-22)37-33(45)46-34(2,3)4/h5-14,17,24,28H,15-16,18-19H2,1-4H3,(H,37,45)(H,42,43)(H2,36,38,44)
InChIKeyPZBLLEAEXPQJRT-UHFFFAOYSA-N
MW644.70 g/mol
LogP5.77
Rot. Bonds9

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid (PubChem CID 53372159) has the molecular formula C34H37FN6O6 and a molecular weight of 644.70 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid
PubChem CID53372159
Molecular FormulaC34H37FN6O6
Molecular Weight644.70 g/mol
Exact Mass644.28
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid
SMILESCc1ccc(N2CCC(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)C2)cc1
InChIInChI=1S/C34H37FN6O6/c1-20-5-12-25(13-6-20)41-16-15-24(19-41)36-32(44)38-28(31(42)43)18-21-7-14-26(27(35)17-21)29-39-30(47-40-29)22-8-10-23(11-9-22)37-33(45)46-34(2,3)4/h5-14,17,24,28H,15-16,18-19H2,1-4H3,(H,37,45)(H,42,43)(H2,36,38,44)
InChIKeyPZBLLEAEXPQJRT-UHFFFAOYSA-N
XLogP5.77
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid (CID 53372159) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid is Cc1ccc(N2CCC(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)C2)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid?
The InChIKey is PZBLLEAEXPQJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O6/c1-20-5-12-25(13-6-20)41-16-15-24(19-41)36-32(44)38-28(31(42)43)18-21-7-14-26(27(35)17-21)29-39-30(47-40-29)22-8-10-23(11-9-22)37-33(45)46-34(2,3)4/h5-14,17,24,28H,15-16,18-19H2,1-4H3,(H,37,45)(H,42,43)(H2,36,38,44).
What are the key properties of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid has a molecular weight of 644.70 g/mol, XLogP of 5.77, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 53372159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).