tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate

C33H46F2N2O6 — CID 58075998

IUPACtert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
SMILESCC(C)(CCC(=O)CC(N)Cc1cc(F)ccc1F)CCC(=O)C(O)C(COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H46F2N2O6/c1-32(2,3)43-31(41)37-28(21-42-20-22-9-7-6-8-10-22)30(40)29(39)14-16-33(4,5)15-13-26(38)19-25(36)18-23-17-24(34)11-12-27(23)35/h6-12,17,25,28,30,40H,13-16,18-21,36H2,1-5H3,(H,37,41)
InChIKeyPKXUUIWRTGYSSY-UHFFFAOYSA-N
MW604.74 g/mol
LogP5.42
Rot. Bonds17

About tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate

tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate (PubChem CID 58075998) has the molecular formula C33H46F2N2O6 and a molecular weight of 604.74 g/mol. Its IUPAC name is tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
PubChem CID58075998
Molecular FormulaC33H46F2N2O6
Molecular Weight604.74 g/mol
Exact Mass604.33
IUPAC Nametert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
SMILESCC(C)(CCC(=O)CC(N)Cc1cc(F)ccc1F)CCC(=O)C(O)C(COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H46F2N2O6/c1-32(2,3)43-31(41)37-28(21-42-20-22-9-7-6-8-10-22)30(40)29(39)14-16-33(4,5)15-13-26(38)19-25(36)18-23-17-24(34)11-12-27(23)35/h6-12,17,25,28,30,40H,13-16,18-21,36H2,1-5H3,(H,37,41)
InChIKeyPKXUUIWRTGYSSY-UHFFFAOYSA-N
XLogP5.42
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate with MolForge

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Related Compounds

[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)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(phenylmethoxycarbonylamino)tridecan-3-yl] acetate
CID 58076046
benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
CID 58075971
2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione
CID 58075995
[2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate
CID 158270679
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one
CID 58075977
benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate
CID 58075997
[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
2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one
CID 58075907
tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate
CID 58075960
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one
CID 158774766
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate (CID 58075998) is tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate is CC(C)(CCC(=O)CC(N)Cc1cc(F)ccc1F)CCC(=O)C(O)C(COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate?
The InChIKey is PKXUUIWRTGYSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2N2O6/c1-32(2,3)43-31(41)37-28(21-42-20-22-9-7-6-8-10-22)30(40)29(39)14-16-33(4,5)15-13-26(38)19-25(36)18-23-17-24(34)11-12-27(23)35/h6-12,17,25,28,30,40H,13-16,18-21,36H2,1-5H3,(H,37,41).
What are the key properties of tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate?
tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate has a molecular weight of 604.74 g/mol, XLogP of 5.42, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate is sourced from PubChem (CID 58075998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).