(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid

C38H37FN4O7 — CID 68594946

IUPAC(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid
SMILESCC(C)Oc1ccc(-c2cccc(C(=O)N[C@H](Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)cc1
InChIInChI=1S/C38H37FN4O7/c1-22(2)48-29-16-12-24(13-17-29)26-7-6-8-27(21-26)34(44)41-32(36(45)46)20-23-9-18-30(31(39)19-23)33-42-35(50-43-33)25-10-14-28(15-11-25)40-37(47)49-38(3,4)5/h6-19,21-22,32H,20H2,1-5H3,(H,40,47)(H,41,44)(H,45,46)/t32-/m1/s1
InChIKeyHCGFJVCERNLNDW-JGCGQSQUSA-N
MW680.73 g/mol
LogP7.77
Rot. Bonds11

About (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid

(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid (PubChem CID 68594946) has the molecular formula C38H37FN4O7 and a molecular weight of 680.73 g/mol. Its IUPAC name is (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid
PubChem CID68594946
Molecular FormulaC38H37FN4O7
Molecular Weight680.73 g/mol
Exact Mass680.26
IUPAC Name(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid
SMILESCC(C)Oc1ccc(-c2cccc(C(=O)N[C@H](Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)cc1
InChIInChI=1S/C38H37FN4O7/c1-22(2)48-29-16-12-24(13-17-29)26-7-6-8-27(21-26)34(44)41-32(36(45)46)20-23-9-18-30(31(39)19-23)33-42-35(50-43-33)25-10-14-28(15-11-25)40-37(47)49-38(3,4)5/h6-19,21-22,32H,20H2,1-5H3,(H,40,47)(H,41,44)(H,45,46)/t32-/m1/s1
InChIKeyHCGFJVCERNLNDW-JGCGQSQUSA-N
XLogP7.77
TPSA152.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid (CID 68594946) is (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid is CC(C)Oc1ccc(-c2cccc(C(=O)N[C@H](Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)cc1.
What is the InChIKey of (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid?
The InChIKey is HCGFJVCERNLNDW-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H37FN4O7/c1-22(2)48-29-16-12-24(13-17-29)26-7-6-8-27(21-26)34(44)41-32(36(45)46)20-23-9-18-30(31(39)19-23)33-42-35(50-43-33)25-10-14-28(15-11-25)40-37(47)49-38(3,4)5/h6-19,21-22,32H,20H2,1-5H3,(H,40,47)(H,41,44)(H,45,46)/t32-/m1/s1.
What are the key properties of (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid?
(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid has a molecular weight of 680.73 g/mol, XLogP of 7.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 68594946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).