benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate

C39H36N4O6 — CID 134421164

IUPACbenzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)c1ncc(-c2ccc(-c3ccc(-c4cnc(CNC(=O)OCc5ccccc5)o4)cc3)cc2)o1
InChIInChI=1S/C39H36N4O6/c1-26(2)36(43-39(45)47-25-28-11-7-4-8-12-28)37-41-22-34(49-37)32-19-15-30(16-20-32)29-13-17-31(18-14-29)33-21-40-35(48-33)23-42-38(44)46-24-27-9-5-3-6-10-27/h3-22,26,36H,23-25H2,1-2H3,(H,42,44)(H,43,45)
InChIKeyMHLIKDQTZZRUIZ-UHFFFAOYSA-N
MW656.74 g/mol
LogP8.71
Rot. Bonds12

About benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate

benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate (PubChem CID 134421164) has the molecular formula C39H36N4O6 and a molecular weight of 656.74 g/mol. Its IUPAC name is benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate
PubChem CID134421164
Molecular FormulaC39H36N4O6
Molecular Weight656.74 g/mol
Exact Mass656.26
IUPAC Namebenzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)c1ncc(-c2ccc(-c3ccc(-c4cnc(CNC(=O)OCc5ccccc5)o4)cc3)cc2)o1
InChIInChI=1S/C39H36N4O6/c1-26(2)36(43-39(45)47-25-28-11-7-4-8-12-28)37-41-22-34(49-37)32-19-15-30(16-20-32)29-13-17-31(18-14-29)33-21-40-35(48-33)23-42-38(44)46-24-27-9-5-3-6-10-27/h3-22,26,36H,23-25H2,1-2H3,(H,42,44)(H,43,45)
InChIKeyMHLIKDQTZZRUIZ-UHFFFAOYSA-N
XLogP8.71
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate with MolForge

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Related Compounds

5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid
CID 91758156
benzyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]carbamate
CID 90278547
benzyl N-[(1S)-2-methyl-1-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propyl]carbamate
CID 504615
(5-phenyl-1,3-oxazol-2-yl)methyl (2R)-2-(furan-2-carbonylamino)propanoate
CID 51900243
benzyl 2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]acetate
CID 30699767
N-[(5-phenyl-1,3-oxazol-2-yl)methyl]butanamide
CID 47176259
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine
CID 111545973
2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid
CID 118184175
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
N-benzyl-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784781

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate?
The IUPAC name of benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate (CID 134421164) is benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)c1ncc(-c2ccc(-c3ccc(-c4cnc(CNC(=O)OCc5ccccc5)o4)cc3)cc2)o1.
What is the InChIKey of benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate?
The InChIKey is MHLIKDQTZZRUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O6/c1-26(2)36(43-39(45)47-25-28-11-7-4-8-12-28)37-41-22-34(49-37)32-19-15-30(16-20-32)29-13-17-31(18-14-29)33-21-40-35(48-33)23-42-38(44)46-24-27-9-5-3-6-10-27/h3-22,26,36H,23-25H2,1-2H3,(H,42,44)(H,43,45).
What are the key properties of benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate?
benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate has a molecular weight of 656.74 g/mol, XLogP of 8.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-methyl-1-[5-[4-[4-[2-(phenylmethoxycarbonylaminomethyl)-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]propyl]carbamate is sourced from PubChem (CID 134421164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).