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

C20H21BrN4O5 — CID 644323

IUPACpyridin-4-ylmethyl 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)OCc1ccncc1
InChIInChI=1S/C20H21BrN4O5/c21-18-10-16(30-25-18)11-23-19(27)17(9-13-1-3-15(26)4-2-13)24-20(28)29-12-14-5-7-22-8-6-14/h1-8,16-17,26H,9-12H2,(H,23,27)(H,24,28)/t16?,17-/m0/s1
InChIKeyWMBSNAYWZWRTBU-DJNXLDHESA-N
MW477.32 g/mol
LogP2.24
Rot. Bonds8

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

pyridin-4-ylmethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 644323) has the molecular formula C20H21BrN4O5 and a molecular weight of 477.32 g/mol. Its IUPAC name is pyridin-4-ylmethyl 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-ylmethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID644323
Molecular FormulaC20H21BrN4O5
Molecular Weight477.32 g/mol
Exact Mass476.07
IUPAC Namepyridin-4-ylmethyl 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)OCc1ccncc1
InChIInChI=1S/C20H21BrN4O5/c21-18-10-16(30-25-18)11-23-19(27)17(9-13-1-3-15(26)4-2-13)24-20(28)29-12-14-5-7-22-8-6-14/h1-8,16-17,26H,9-12H2,(H,23,27)(H,24,28)/t16?,17-/m0/s1
InChIKeyWMBSNAYWZWRTBU-DJNXLDHESA-N
XLogP2.24
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R)-N'-hydroxy-N-[(2R)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44311313
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide
CID 14485212
H-Tyr-D-Lys(1)-3Pal-Tyr-Gly-(1)
CID 127041938
H-Tyr-D-Lys(1)-4Pal-Tyr-Gly-(1)
CID 127041939
Methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate
CID 53494969
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate
CID 11407718
quinolin-3-ylmethyl (S)-1-(((S)-3-bromo-4,5-dihydroisoxazol-5-yl)methylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamate
CID 16094739
N-[(1S)-2-[[(1S)-1-Benzyl-2-hydroxy-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]pyridine-4-carboxamide
CID 56661761
Methyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyridine-4-carbonylamino)propanoyl]amino]-3-phenyl-propanoate
CID 56682180
quinolin-3-ylmethyl (2S,4S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]-4-(4-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 118277924
Dihydroisoxazole, 3b
CID 53348037
Dihydroisoxazole, 3c
CID 53348038

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 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-ylmethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 644323) is pyridin-4-ylmethyl 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-ylmethyl 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-ylmethyl 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)OCc1ccncc1.
What is the InChIKey of pyridin-4-ylmethyl 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 WMBSNAYWZWRTBU-DJNXLDHESA-N. The full InChI is InChI=1S/C20H21BrN4O5/c21-18-10-16(30-25-18)11-23-19(27)17(9-13-1-3-15(26)4-2-13)24-20(28)29-12-14-5-7-22-8-6-14/h1-8,16-17,26H,9-12H2,(H,23,27)(H,24,28)/t16?,17-/m0/s1.
What are the key properties of pyridin-4-ylmethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
pyridin-4-ylmethyl 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 477.32 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 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 644323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).