[(2R,3S)-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 58075932

IUPAC[(2R,3S)-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@@H](OC(=O)C(C)(C)C)[C@@H](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)/t31?,34-,36+/m1/s1
InChIKeyFDTABSRNFSRVFH-BOKCQITBSA-N
MW788.97 g/mol
LogP8.58
Rot. Bonds19

About [(2R,3S)-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

[(2R,3S)-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 58075932) has the molecular formula C43H62F2N2O9 and a molecular weight of 788.97 g/mol. Its IUPAC name is [(2R,3S)-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[(2R,3S)-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 CID58075932
Molecular FormulaC43H62F2N2O9
Molecular Weight788.97 g/mol
Exact Mass788.44
IUPAC Name[(2R,3S)-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@@H](OC(=O)C(C)(C)C)[C@@H](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)/t31?,34-,36+/m1/s1
InChIKeyFDTABSRNFSRVFH-BOKCQITBSA-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 [(2R,3S)-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-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 [(2R,3S)-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 58075932) is [(2R,3S)-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 [(2R,3S)-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 [(2R,3S)-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@@H](OC(=O)C(C)(C)C)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S)-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-BOKCQITBSA-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)/t31?,34-,36+/m1/s1.
What are the key properties of [(2R,3S)-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?
[(2R,3S)-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 [(2R,3S)-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 58075932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).