benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate

C29H31N3O5 — CID 18517718

IUPACbenzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate
SMILESCC(C)CCN(C(=O)NCC(O)c1nc2cc(-c3ccccc3)ccc2o1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H31N3O5/c1-20(2)15-16-32(29(35)36-19-21-9-5-3-6-10-21)28(34)30-18-25(33)27-31-24-17-23(13-14-26(24)37-27)22-11-7-4-8-12-22/h3-14,17,20,25,33H,15-16,18-19H2,1-2H3,(H,30,34)
InChIKeyCOMLWTHEFOGHJO-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.92
Rot. Bonds9

About benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate

benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate (PubChem CID 18517718) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate
PubChem CID18517718
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Namebenzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate
SMILESCC(C)CCN(C(=O)NCC(O)c1nc2cc(-c3ccccc3)ccc2o1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H31N3O5/c1-20(2)15-16-32(29(35)36-19-21-9-5-3-6-10-21)28(34)30-18-25(33)27-31-24-17-23(13-14-26(24)37-27)22-11-7-4-8-12-22/h3-14,17,20,25,33H,15-16,18-19H2,1-2H3,(H,30,34)
InChIKeyCOMLWTHEFOGHJO-UHFFFAOYSA-N
XLogP5.92
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate?
The IUPAC name of benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate (CID 18517718) is benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate.
What is the SMILES notation for benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate?
The canonical SMILES for benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate is CC(C)CCN(C(=O)NCC(O)c1nc2cc(-c3ccccc3)ccc2o1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate?
The InChIKey is COMLWTHEFOGHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-20(2)15-16-32(29(35)36-19-21-9-5-3-6-10-21)28(34)30-18-25(33)27-31-24-17-23(13-14-26(24)37-27)22-11-7-4-8-12-22/h3-14,17,20,25,33H,15-16,18-19H2,1-2H3,(H,30,34).
What are the key properties of benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate?
benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate has a molecular weight of 501.58 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 18517718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).