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

C30H29FN4O7 — CID 68601685

IUPAC(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)N[C@H](Cc2ccc(-c3noc(-c4ccc(NC(=O)OC(C)(C)C)cc4)n3)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C30H29FN4O7/c1-30(2,3)41-29(39)32-20-10-6-19(7-11-20)27-34-25(35-42-27)22-14-5-17(15-23(22)31)16-24(28(37)38)33-26(36)18-8-12-21(40-4)13-9-18/h5-15,24H,16H2,1-4H3,(H,32,39)(H,33,36)(H,37,38)/t24-/m1/s1
InChIKeyGDIHYFZOFITKAZ-XMMPIXPASA-N
MW576.58 g/mol
LogP5.32
Rot. Bonds9

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

(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid (PubChem CID 68601685) has the molecular formula C30H29FN4O7 and a molecular weight of 576.58 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-[(4-methoxybenzoyl)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-[(4-methoxybenzoyl)amino]propanoic acid
PubChem CID68601685
Molecular FormulaC30H29FN4O7
Molecular Weight576.58 g/mol
Exact Mass576.20
IUPAC Name(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)N[C@H](Cc2ccc(-c3noc(-c4ccc(NC(=O)OC(C)(C)C)cc4)n3)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C30H29FN4O7/c1-30(2,3)41-29(39)32-20-10-6-19(7-11-20)27-34-25(35-42-27)22-14-5-17(15-23(22)31)16-24(28(37)38)33-26(36)18-8-12-21(40-4)13-9-18/h5-15,24H,16H2,1-4H3,(H,32,39)(H,33,36)(H,37,38)/t24-/m1/s1
InChIKeyGDIHYFZOFITKAZ-XMMPIXPASA-N
XLogP5.32
TPSA152.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 55.32
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-[(4-methoxybenzoyl)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-[(4-methoxybenzoyl)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-[(4-methoxybenzoyl)amino]propanoic acid (CID 68601685) is (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(4-methoxybenzoyl)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-[(4-methoxybenzoyl)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-[(4-methoxybenzoyl)amino]propanoic acid is COc1ccc(C(=O)N[C@H](Cc2ccc(-c3noc(-c4ccc(NC(=O)OC(C)(C)C)cc4)n3)c(F)c2)C(=O)O)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-[(4-methoxybenzoyl)amino]propanoic acid?
The InChIKey is GDIHYFZOFITKAZ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H29FN4O7/c1-30(2,3)41-29(39)32-20-10-6-19(7-11-20)27-34-25(35-42-27)22-14-5-17(15-23(22)31)16-24(28(37)38)33-26(36)18-8-12-21(40-4)13-9-18/h5-15,24H,16H2,1-4H3,(H,32,39)(H,33,36)(H,37,38)/t24-/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-[(4-methoxybenzoyl)amino]propanoic acid?
(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid has a molecular weight of 576.58 g/mol, XLogP of 5.32, 9 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-[(4-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 68601685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).