5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid

C26H30FN3O5 — CID 44571248

IUPAC5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCCC(=O)O)cc2o1
InChIInChI=1S/C26H30FN3O5/c1-17-6-2-3-7-21(17)28-26-29-22-10-9-18(12-23(22)35-26)13-24(31)30-15-19(27)14-20(30)16-34-11-5-4-8-25(32)33/h2-3,6-7,9-10,12,19-20H,4-5,8,11,13-16H2,1H3,(H,28,29)(H,32,33)/t19-,20-/m0/s1
InChIKeyRNXGBBKKJJGNNS-PMACEKPBSA-N
MW483.54 g/mol
LogP4.63
Rot. Bonds11

About 5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid

5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid (PubChem CID 44571248) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is 5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid.

Molecular Properties

Compound Name5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid
PubChem CID44571248
Molecular FormulaC26H30FN3O5
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCCC(=O)O)cc2o1
InChIInChI=1S/C26H30FN3O5/c1-17-6-2-3-7-21(17)28-26-29-22-10-9-18(12-23(22)35-26)13-24(31)30-15-19(27)14-20(30)16-34-11-5-4-8-25(32)33/h2-3,6-7,9-10,12,19-20H,4-5,8,11,13-16H2,1H3,(H,28,29)(H,32,33)/t19-,20-/m0/s1
InChIKeyRNXGBBKKJJGNNS-PMACEKPBSA-N
XLogP4.63
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid?
The IUPAC name of 5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid (CID 44571248) is 5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid.
What is the SMILES notation for 5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid?
The canonical SMILES for 5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid is Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCCC(=O)O)cc2o1.
What is the InChIKey of 5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid?
The InChIKey is RNXGBBKKJJGNNS-PMACEKPBSA-N. The full InChI is InChI=1S/C26H30FN3O5/c1-17-6-2-3-7-21(17)28-26-29-22-10-9-18(12-23(22)35-26)13-24(31)30-15-19(27)14-20(30)16-34-11-5-4-8-25(32)33/h2-3,6-7,9-10,12,19-20H,4-5,8,11,13-16H2,1H3,(H,28,29)(H,32,33)/t19-,20-/m0/s1.
What are the key properties of 5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid?
5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid has a molecular weight of 483.54 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]pentanoic acid is sourced from PubChem (CID 44571248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).