benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate

C36H44F2N2O6 — CID 58075971

IUPACbenzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OCc1ccccc1)CCC(=O)C(O)C(N)COCc1ccccc1
InChIInChI=1S/C36H44F2N2O6/c1-36(2,18-16-33(42)34(43)32(39)24-45-22-25-9-5-3-6-10-25)17-15-30(41)21-29(20-27-19-28(37)13-14-31(27)38)40-35(44)46-23-26-11-7-4-8-12-26/h3-14,19,29,32,34,43H,15-18,20-24,39H2,1-2H3,(H,40,44)
InChIKeyJPULBODAOIHPQT-UHFFFAOYSA-N
MW638.75 g/mol
LogP5.82
Rot. Bonds19

About benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate

benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate (PubChem CID 58075971) has the molecular formula C36H44F2N2O6 and a molecular weight of 638.75 g/mol. Its IUPAC name is benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
PubChem CID58075971
Molecular FormulaC36H44F2N2O6
Molecular Weight638.75 g/mol
Exact Mass638.32
IUPAC Namebenzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OCc1ccccc1)CCC(=O)C(O)C(N)COCc1ccccc1
InChIInChI=1S/C36H44F2N2O6/c1-36(2,18-16-33(42)34(43)32(39)24-45-22-25-9-5-3-6-10-25)17-15-30(41)21-29(20-27-19-28(37)13-14-31(27)38)40-35(44)46-23-26-11-7-4-8-12-26/h3-14,19,29,32,34,43H,15-18,20-24,39H2,1-2H3,(H,40,44)
InChIKeyJPULBODAOIHPQT-UHFFFAOYSA-N
XLogP5.82
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate
CID 58075997
[(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(phenylmethoxycarbonylamino)tridecan-3-yl] acetate
CID 58076046
tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
CID 58075998
[13-(2,5-difluorophenyl)-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate
CID 58075870
(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione
CID 58075874
2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione
CID 58075995
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one
CID 58075977
2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one
CID 58075907
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
[2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate
CID 158270679
[1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate
CID 58075947
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233

Frequently Asked Questions

What is the IUPAC name of benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate?
The IUPAC name of benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate (CID 58075971) is benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate?
The canonical SMILES for benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate is CC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OCc1ccccc1)CCC(=O)C(O)C(N)COCc1ccccc1.
What is the InChIKey of benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate?
The InChIKey is JPULBODAOIHPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N2O6/c1-36(2,18-16-33(42)34(43)32(39)24-45-22-25-9-5-3-6-10-25)17-15-30(41)21-29(20-27-19-28(37)13-14-31(27)38)40-35(44)46-23-26-11-7-4-8-12-26/h3-14,19,29,32,34,43H,15-18,20-24,39H2,1-2H3,(H,40,44).
What are the key properties of benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate?
benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate has a molecular weight of 638.75 g/mol, XLogP of 5.82, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate is sourced from PubChem (CID 58075971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).