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

C34H46F2N2O8 — CID 58075886

IUPACethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
SMILESCCOC(=O)NC(CC(=O)CCC(C)(C)CCC(=O)C(O)C(COCc1ccccc1)NC(=O)OCC)Cc1cc(F)ccc1F
InChIInChI=1S/C34H46F2N2O8/c1-5-45-32(42)37-26(19-24-18-25(35)12-13-28(24)36)20-27(39)14-16-34(3,4)17-15-30(40)31(41)29(38-33(43)46-6-2)22-44-21-23-10-8-7-9-11-23/h7-13,18,26,29,31,41H,5-6,14-17,19-22H2,1-4H3,(H,37,42)(H,38,43)
InChIKeyFNDMOVYZHFMASV-UHFFFAOYSA-N
MW648.74 g/mol
LogP5.43
Rot. Bonds20

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

ethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate (PubChem CID 58075886) has the molecular formula C34H46F2N2O8 and a molecular weight of 648.74 g/mol. Its IUPAC name is ethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
PubChem CID58075886
Molecular FormulaC34H46F2N2O8
Molecular Weight648.74 g/mol
Exact Mass648.32
IUPAC Nameethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
SMILESCCOC(=O)NC(CC(=O)CCC(C)(C)CCC(=O)C(O)C(COCc1ccccc1)NC(=O)OCC)Cc1cc(F)ccc1F
InChIInChI=1S/C34H46F2N2O8/c1-5-45-32(42)37-26(19-24-18-25(35)12-13-28(24)36)20-27(39)14-16-34(3,4)17-15-30(40)31(41)29(38-33(43)46-6-2)22-44-21-23-10-8-7-9-11-23/h7-13,18,26,29,31,41H,5-6,14-17,19-22H2,1-4H3,(H,37,42)(H,38,43)
InChIKeyFNDMOVYZHFMASV-UHFFFAOYSA-N
XLogP5.43
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.74
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-Benzyloxycarbonylamino-2-hydroxy-4-phenyl-butyric acid
CID 10958449
tert-butyl[(2R,3S)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2H-pyran-3-yl]carbamate
CID 44193925
N-Cbz-(2R,3R)-3-amino-2-hydroxy-4-phenylbutyric acid
CID 11131299
tert-Butyl ((2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)tetrahydro-2H-pyran-3-yl)carbamate
CID 129076816
ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 134919018
(2S,3R)-3-(((Benzyloxy)carbonyl)amino)-2-hydroxy-4-phenylbutanoic acid
CID 11067450
(3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid
CID 11782441
methyl (3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoate
CID 59227080
3-Benzyloxycarbonylamino-2-hydroxy-4-phenylbutyric acid
CID 3366759
Ethyl 4-benzyloxycarbonylamino-2,2-difluoro-3-hydroxy-5-phenylpentanoate
CID 10549370
ethyl (4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 14134884
benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate
CID 14720136

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate (CID 58075886) is ethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate is CCOC(=O)NC(CC(=O)CCC(C)(C)CCC(=O)C(O)C(COCc1ccccc1)NC(=O)OCC)Cc1cc(F)ccc1F.
What is the InChIKey of ethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate?
The InChIKey is FNDMOVYZHFMASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F2N2O8/c1-5-45-32(42)37-26(19-24-18-25(35)12-13-28(24)36)20-27(39)14-16-34(3,4)17-15-30(40)31(41)29(38-33(43)46-6-2)22-44-21-23-10-8-7-9-11-23/h7-13,18,26,29,31,41H,5-6,14-17,19-22H2,1-4H3,(H,37,42)(H,38,43).
What are the key properties of ethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate?
ethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate has a molecular weight of 648.74 g/mol, XLogP of 5.43, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(2,5-difluorophenyl)-12-(ethoxycarbonylamino)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate is sourced from PubChem (CID 58075886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).