benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate

C24H30F2N2O5 — CID 14134906

IUPACbenzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)C(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30F2N2O5/c1-23(2,3)33-21(30)27-16-24(25,26)20(29)19(14-17-10-6-4-7-11-17)28-22(31)32-15-18-12-8-5-9-13-18/h4-13,19-20,29H,14-16H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyRUWLMDGXAOAHCF-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.05
Rot. Bonds9

About benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate

benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate (PubChem CID 14134906) has the molecular formula C24H30F2N2O5 and a molecular weight of 464.51 g/mol. Its IUPAC name is benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate
PubChem CID14134906
Molecular FormulaC24H30F2N2O5
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Namebenzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)C(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30F2N2O5/c1-23(2,3)33-21(30)27-16-24(25,26)20(29)19(14-17-10-6-4-7-11-17)28-22(31)32-15-18-12-8-5-9-13-18/h4-13,19-20,29H,14-16H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyRUWLMDGXAOAHCF-UHFFFAOYSA-N
XLogP4.05
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate?
The IUPAC name of benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate (CID 14134906) is benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)C(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate?
The InChIKey is RUWLMDGXAOAHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O5/c1-23(2,3)33-21(30)27-16-24(25,26)20(29)19(14-17-10-6-4-7-11-17)28-22(31)32-15-18-12-8-5-9-13-18/h4-13,19-20,29H,14-16H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate?
benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate has a molecular weight of 464.51 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 14134906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).