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

C25H24BrN3O5 — CID 69244687

IUPACnaphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccc2ccccc2c1
InChIInChI=1S/C25H24BrN3O5/c26-23-13-21(34-29-23)14-27-24(31)22(12-16-6-9-20(30)10-7-16)28-25(32)33-15-17-5-8-18-3-1-2-4-19(18)11-17/h1-11,21-22,30H,12-15H2,(H,27,31)(H,28,32)/t21-,22?/m0/s1
InChIKeyQUEBJXHOUFPLQE-HMTLIYDFSA-N
MW526.39 g/mol
LogP4.00
Rot. Bonds8

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

naphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 69244687) has the molecular formula C25H24BrN3O5 and a molecular weight of 526.39 g/mol. Its IUPAC name is naphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namenaphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID69244687
Molecular FormulaC25H24BrN3O5
Molecular Weight526.39 g/mol
Exact Mass525.09
IUPAC Namenaphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccc2ccccc2c1
InChIInChI=1S/C25H24BrN3O5/c26-23-13-21(34-29-23)14-27-24(31)22(12-16-6-9-20(30)10-7-16)28-25(32)33-15-17-5-8-18-3-1-2-4-19(18)11-17/h1-11,21-22,30H,12-15H2,(H,27,31)(H,28,32)/t21-,22?/m0/s1
InChIKeyQUEBJXHOUFPLQE-HMTLIYDFSA-N
XLogP4.00
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze naphthalen-2-ylmethyl N-[1-[[(5S)-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

benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 10390214
N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 54361588
benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 44608977
benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 163761116
benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 54524672
benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate
CID 59806495
(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18641965
9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54375541
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-N-[[(5S)-3-chloro-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 57162585
(2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 18641979
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of naphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 69244687) is naphthalen-2-ylmethyl N-[1-[[(5S)-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 naphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for naphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is O=C(NC(Cc1ccc(O)cc1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is QUEBJXHOUFPLQE-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H24BrN3O5/c26-23-13-21(34-29-23)14-27-24(31)22(12-16-6-9-20(30)10-7-16)28-25(32)33-15-17-5-8-18-3-1-2-4-19(18)11-17/h1-11,21-22,30H,12-15H2,(H,27,31)(H,28,32)/t21-,22?/m0/s1.
What are the key properties of naphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
naphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 526.39 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 69244687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).