[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

C43H62F2N2O9 — CID 58075870

IUPAC[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
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)CCC(=O)C(OC(=O)C(C)(C)C)C(COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C43H62F2N2O9/c1-40(2,3)37(50)54-36(34(47-39(52)56-42(7,8)9)27-53-26-28-15-13-12-14-16-28)35(49)20-22-43(10,11)21-19-32(48)25-31(46-38(51)55-41(4,5)6)24-29-23-30(44)17-18-33(29)45/h12-18,23,31,34,36H,19-22,24-27H2,1-11H3,(H,46,51)(H,47,52)
InChIKeyFDTABSRNFSRVFH-UHFFFAOYSA-N
MW788.97 g/mol
LogP8.58
Rot. Bonds19

About [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

[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 (PubChem CID 58075870) has the molecular formula C43H62F2N2O9 and a molecular weight of 788.97 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58075870
Molecular FormulaC43H62F2N2O9
Molecular Weight788.97 g/mol
Exact Mass788.44
IUPAC Name[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
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)CCC(=O)C(OC(=O)C(C)(C)C)C(COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C43H62F2N2O9/c1-40(2,3)37(50)54-36(34(47-39(52)56-42(7,8)9)27-53-26-28-15-13-12-14-16-28)35(49)20-22-43(10,11)21-19-32(48)25-31(46-38(51)55-41(4,5)6)24-29-23-30(44)17-18-33(29)45/h12-18,23,31,34,36H,19-22,24-27H2,1-11H3,(H,46,51)(H,47,52)
InChIKeyFDTABSRNFSRVFH-UHFFFAOYSA-N
XLogP8.58
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.97
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[(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
benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
CID 58075971
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
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
[2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate
CID 158270679
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate
CID 163954546
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)CCC(=O)C(OC(=O)C(C)(C)C)C(COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [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?
The InChIKey is FDTABSRNFSRVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62F2N2O9/c1-40(2,3)37(50)54-36(34(47-39(52)56-42(7,8)9)27-53-26-28-15-13-12-14-16-28)35(49)20-22-43(10,11)21-19-32(48)25-31(46-38(51)55-41(4,5)6)24-29-23-30(44)17-18-33(29)45/h12-18,23,31,34,36H,19-22,24-27H2,1-11H3,(H,46,51)(H,47,52).
What are the key properties of [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?
[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 has a molecular weight of 788.97 g/mol, XLogP of 8.58, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58075870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).