[(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate

C43H62F2N2O7 — CID 58076051

IUPAC[(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)C(C)(C)C)CCC(=O)[C@@H](OC(=O)C(C)(C)C)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)C
InChIInChI=1S/C43H62F2N2O7/c1-40(2,3)37(50)46-31(24-29-23-30(44)17-18-33(29)45)25-32(48)19-21-43(10,11)22-20-35(49)36(54-39(52)42(7,8)9)34(47-38(51)41(4,5)6)27-53-26-28-15-13-12-14-16-28/h12-18,23,31,34,36H,19-22,24-27H2,1-11H3,(H,46,50)(H,47,51)/t31?,34-,36+/m1/s1
InChIKeyGMJHZQICUKFVBW-BOKCQITBSA-N
MW756.97 g/mol
LogP7.86
Rot. Bonds19

About [(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate

[(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate (PubChem CID 58076051) has the molecular formula C43H62F2N2O7 and a molecular weight of 756.97 g/mol. Its IUPAC name is [(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate
PubChem CID58076051
Molecular FormulaC43H62F2N2O7
Molecular Weight756.97 g/mol
Exact Mass756.45
IUPAC Name[(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)C(C)(C)C)CCC(=O)[C@@H](OC(=O)C(C)(C)C)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)C
InChIInChI=1S/C43H62F2N2O7/c1-40(2,3)37(50)46-31(24-29-23-30(44)17-18-33(29)45)25-32(48)19-21-43(10,11)22-20-35(49)36(54-39(52)42(7,8)9)34(47-38(51)41(4,5)6)27-53-26-28-15-13-12-14-16-28/h12-18,23,31,34,36H,19-22,24-27H2,1-11H3,(H,46,50)(H,47,51)/t31?,34-,36+/m1/s1
InChIKeyGMJHZQICUKFVBW-BOKCQITBSA-N
XLogP7.86
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.97
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-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)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate (CID 58076051) is [(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate is CC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)C(C)(C)C)CCC(=O)[C@@H](OC(=O)C(C)(C)C)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is GMJHZQICUKFVBW-BOKCQITBSA-N. The full InChI is InChI=1S/C43H62F2N2O7/c1-40(2,3)37(50)46-31(24-29-23-30(44)17-18-33(29)45)25-32(48)19-21-43(10,11)22-20-35(49)36(54-39(52)42(7,8)9)34(47-38(51)41(4,5)6)27-53-26-28-15-13-12-14-16-28/h12-18,23,31,34,36H,19-22,24-27H2,1-11H3,(H,46,50)(H,47,51)/t31?,34-,36+/m1/s1.
What are the key properties of [(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate?
[(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 756.97 g/mol, XLogP of 7.86, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-13-(2,5-difluorophenyl)-2,12-bis(2,2-dimethylpropanoylamino)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58076051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).