benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate

C30H31N5O6 — CID 11505006

IUPACbenzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate
SMILESNCCCCC(NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2cccc(OC(=O)Nc3ccccc3)c2)n1
InChIInChI=1S/C30H31N5O6/c31-17-8-7-16-25(33-29(37)39-20-21-10-3-1-4-11-21)27(36)28-34-26(41-35-28)19-22-12-9-15-24(18-22)40-30(38)32-23-13-5-2-6-14-23/h1-6,9-15,18,25H,7-8,16-17,19-20,31H2,(H,32,38)(H,33,37)
InChIKeyXGBALGDMQZINIY-UHFFFAOYSA-N
MW557.61 g/mol
LogP4.88
Rot. Bonds13

About benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate

benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate (PubChem CID 11505006) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate
PubChem CID11505006
Molecular FormulaC30H31N5O6
Molecular Weight557.61 g/mol
Exact Mass557.23
IUPAC Namebenzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate
SMILESNCCCCC(NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2cccc(OC(=O)Nc3ccccc3)c2)n1
InChIInChI=1S/C30H31N5O6/c31-17-8-7-16-25(33-29(37)39-20-21-10-3-1-4-11-21)27(36)28-34-26(41-35-28)19-22-12-9-15-24(18-22)40-30(38)32-23-13-5-2-6-14-23/h1-6,9-15,18,25H,7-8,16-17,19-20,31H2,(H,32,38)(H,33,37)
InChIKeyXGBALGDMQZINIY-UHFFFAOYSA-N
XLogP4.88
TPSA158.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate (CID 11505006) is benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate is NCCCCC(NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2cccc(OC(=O)Nc3ccccc3)c2)n1.
What is the InChIKey of benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate?
The InChIKey is XGBALGDMQZINIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6/c31-17-8-7-16-25(33-29(37)39-20-21-10-3-1-4-11-21)27(36)28-34-26(41-35-28)19-22-12-9-15-24(18-22)40-30(38)32-23-13-5-2-6-14-23/h1-6,9-15,18,25H,7-8,16-17,19-20,31H2,(H,32,38)(H,33,37).
What are the key properties of benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate?
benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate has a molecular weight of 557.61 g/mol, XLogP of 4.88, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-amino-1-oxo-1-[5-[[3-(phenylcarbamoyloxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate is sourced from PubChem (CID 11505006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).