quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C27H26BrN5O5 — CID 118277943

IUPACquinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1ccccc1
InChIInChI=1S/C27H26BrN5O5/c28-24-12-21(38-32-24)14-30-26(35)23-11-20(31-25(34)18-6-2-1-3-7-18)15-33(23)27(36)37-16-17-10-19-8-4-5-9-22(19)29-13-17/h1-10,13,20-21,23H,11-12,14-16H2,(H,30,35)(H,31,34)/t20-,21+,23+/m1/s1
InChIKeyYWGDHZFZFODMHS-GIWBLDEGSA-N
MW580.44 g/mol
LogP3.36
Rot. Bonds7

About quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118277943) has the molecular formula C27H26BrN5O5 and a molecular weight of 580.44 g/mol. Its IUPAC name is quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namequinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118277943
Molecular FormulaC27H26BrN5O5
Molecular Weight580.44 g/mol
Exact Mass579.11
IUPAC Namequinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1ccccc1
InChIInChI=1S/C27H26BrN5O5/c28-24-12-21(38-32-24)14-30-26(35)23-11-20(31-25(34)18-6-2-1-3-7-18)15-33(23)27(36)37-16-17-10-19-8-4-5-9-22(19)29-13-17/h1-10,13,20-21,23H,11-12,14-16H2,(H,30,35)(H,31,34)/t20-,21+,23+/m1/s1
InChIKeyYWGDHZFZFODMHS-GIWBLDEGSA-N
XLogP3.36
TPSA122.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118277943) is quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is O=C(N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1ccccc1.
What is the InChIKey of quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YWGDHZFZFODMHS-GIWBLDEGSA-N. The full InChI is InChI=1S/C27H26BrN5O5/c28-24-12-21(38-32-24)14-30-26(35)23-11-20(31-25(34)18-6-2-1-3-7-18)15-33(23)27(36)37-16-17-10-19-8-4-5-9-22(19)29-13-17/h1-10,13,20-21,23H,11-12,14-16H2,(H,30,35)(H,31,34)/t20-,21+,23+/m1/s1.
What are the key properties of quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 580.44 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118277943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).