pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C19H19BrN4O5 — CID 53348037

IUPACpyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CC(Br)=NO1)Oc1ccncc1
InChIInChI=1S/C19H19BrN4O5/c20-17-10-15(29-24-17)11-22-18(26)16(9-12-1-3-13(25)4-2-12)23-19(27)28-14-5-7-21-8-6-14/h1-8,15-16,25H,9-11H2,(H,22,26)(H,23,27)/t15?,16-/m0/s1
InChIKeyBXESYUOCICOTEJ-LYKKTTPLSA-N
MW463.29 g/mol
LogP2.10
Rot. Bonds7

About pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 53348037) has the molecular formula C19H19BrN4O5 and a molecular weight of 463.29 g/mol. Its IUPAC name is pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID53348037
Molecular FormulaC19H19BrN4O5
Molecular Weight463.29 g/mol
Exact Mass462.05
IUPAC Namepyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CC(Br)=NO1)Oc1ccncc1
InChIInChI=1S/C19H19BrN4O5/c20-17-10-15(29-24-17)11-22-18(26)16(9-12-1-3-13(25)4-2-12)23-19(27)28-14-5-7-21-8-6-14/h1-8,15-16,25H,9-11H2,(H,22,26)(H,23,27)/t15?,16-/m0/s1
InChIKeyBXESYUOCICOTEJ-LYKKTTPLSA-N
XLogP2.10
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate 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 pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 53348037) is pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CC(Br)=NO1)Oc1ccncc1.
What is the InChIKey of pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is BXESYUOCICOTEJ-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H19BrN4O5/c20-17-10-15(29-24-17)11-22-18(26)16(9-12-1-3-13(25)4-2-12)23-19(27)28-14-5-7-21-8-6-14/h1-8,15-16,25H,9-11H2,(H,22,26)(H,23,27)/t15?,16-/m0/s1.
What are the key properties of pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 463.29 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 53348037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).