tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate

C31H39FN4O5 — CID 15895132

IUPACtert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N(C)C)no1
InChIInChI=1S/C31H39FN4O5/c1-20(22-15-16-24(25(32)17-22)21-13-11-10-12-14-21)26-18-23(34-41-26)19-36(29(38)40-31(5,6)7)27(35(8)9)33-28(37)39-30(2,3)4/h10-18,20H,19H2,1-9H3/b33-27+
InChIKeyATQQDMRFAHANKW-MUGXBBEHSA-N
MW566.67 g/mol
LogP7.22
Rot. Bonds5

About tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate

tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate (PubChem CID 15895132) has the molecular formula C31H39FN4O5 and a molecular weight of 566.67 g/mol. Its IUPAC name is tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate
PubChem CID15895132
Molecular FormulaC31H39FN4O5
Molecular Weight566.67 g/mol
Exact Mass566.29
IUPAC Nametert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N(C)C)no1
InChIInChI=1S/C31H39FN4O5/c1-20(22-15-16-24(25(32)17-22)21-13-11-10-12-14-21)26-18-23(34-41-26)19-36(29(38)40-31(5,6)7)27(35(8)9)33-28(37)39-30(2,3)4/h10-18,20H,19H2,1-9H3/b33-27+
InChIKeyATQQDMRFAHANKW-MUGXBBEHSA-N
XLogP7.22
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate (CID 15895132) is tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N(C)C)no1.
What is the InChIKey of tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate?
The InChIKey is ATQQDMRFAHANKW-MUGXBBEHSA-N. The full InChI is InChI=1S/C31H39FN4O5/c1-20(22-15-16-24(25(32)17-22)21-13-11-10-12-14-21)26-18-23(34-41-26)19-36(29(38)40-31(5,6)7)27(35(8)9)33-28(37)39-30(2,3)4/h10-18,20H,19H2,1-9H3/b33-27+.
What are the key properties of tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate?
tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate has a molecular weight of 566.67 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate is sourced from PubChem (CID 15895132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).