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

C27H30FN5O5 — CID 44571293

IUPAC2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3C(=O)N3CCN(CC(=O)O)CC3)cc2o1
InChIInChI=1S/C27H30FN5O5/c1-17-4-2-3-5-20(17)29-27-30-21-7-6-18(12-23(21)38-27)13-24(34)33-15-19(28)14-22(33)26(37)32-10-8-31(9-11-32)16-25(35)36/h2-7,12,19,22H,8-11,13-16H2,1H3,(H,29,30)(H,35,36)/t19-,22-/m0/s1
InChIKeyGIGIMGKAFFGNRE-UGKGYDQZSA-N
MW523.57 g/mol
LogP2.59
Rot. Bonds7

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

2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 44571293) has the molecular formula C27H30FN5O5 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
PubChem CID44571293
Molecular FormulaC27H30FN5O5
Molecular Weight523.57 g/mol
Exact Mass523.22
IUPAC Name2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3C(=O)N3CCN(CC(=O)O)CC3)cc2o1
InChIInChI=1S/C27H30FN5O5/c1-17-4-2-3-5-20(17)29-27-30-21-7-6-18(12-23(21)38-27)13-24(34)33-15-19(28)14-22(33)26(37)32-10-8-31(9-11-32)16-25(35)36/h2-7,12,19,22H,8-11,13-16H2,1H3,(H,29,30)(H,35,36)/t19-,22-/m0/s1
InChIKeyGIGIMGKAFFGNRE-UGKGYDQZSA-N
XLogP2.59
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (CID 44571293) is 2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3C(=O)N3CCN(CC(=O)O)CC3)cc2o1.
What is the InChIKey of 2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The InChIKey is GIGIMGKAFFGNRE-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H30FN5O5/c1-17-4-2-3-5-20(17)29-27-30-21-7-6-18(12-23(21)38-27)13-24(34)33-15-19(28)14-22(33)26(37)32-10-8-31(9-11-32)16-25(35)36/h2-7,12,19,22H,8-11,13-16H2,1H3,(H,29,30)(H,35,36)/t19-,22-/m0/s1.
What are the key properties of 2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 523.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 44571293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).