2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid

C28H31FN4O5 — CID 44571294

IUPAC2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3C(=O)N3CCC(CC(=O)O)CC3)cc2o1
InChIInChI=1S/C28H31FN4O5/c1-17-4-2-3-5-21(17)30-28-31-22-7-6-19(12-24(22)38-28)13-25(34)33-16-20(29)15-23(33)27(37)32-10-8-18(9-11-32)14-26(35)36/h2-7,12,18,20,23H,8-11,13-16H2,1H3,(H,30,31)(H,35,36)/t20-,23-/m0/s1
InChIKeyRNONHKYHQFSZDY-REWPJTCUSA-N
MW522.58 g/mol
LogP4.07
Rot. Bonds7

About 2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid

2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 44571294) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
PubChem CID44571294
Molecular FormulaC28H31FN4O5
Molecular Weight522.58 g/mol
Exact Mass522.23
IUPAC Name2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3C(=O)N3CCC(CC(=O)O)CC3)cc2o1
InChIInChI=1S/C28H31FN4O5/c1-17-4-2-3-5-21(17)30-28-31-22-7-6-19(12-24(22)38-28)13-25(34)33-16-20(29)15-23(33)27(37)32-10-8-18(9-11-32)14-26(35)36/h2-7,12,18,20,23H,8-11,13-16H2,1H3,(H,30,31)(H,35,36)/t20-,23-/m0/s1
InChIKeyRNONHKYHQFSZDY-REWPJTCUSA-N
XLogP4.07
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid (CID 44571294) is 2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid is Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3C(=O)N3CCC(CC(=O)O)CC3)cc2o1.
What is the InChIKey of 2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is RNONHKYHQFSZDY-REWPJTCUSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-17-4-2-3-5-21(17)30-28-31-22-7-6-19(12-24(22)38-28)13-25(34)33-16-20(29)15-23(33)27(37)32-10-8-18(9-11-32)14-26(35)36/h2-7,12,18,20,23H,8-11,13-16H2,1H3,(H,30,31)(H,35,36)/t20-,23-/m0/s1.
What are the key properties of 2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 522.58 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 44571294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).