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

C34H44F2N2O7 — CID 58075921

IUPAC[(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate
SMILESCC(=O)NC(CC(=O)CCC(C)(C)CCC(=O)[C@@H](OC(C)=O)[C@@H](COCc1ccccc1)NC(C)=O)Cc1cc(F)ccc1F
InChIInChI=1S/C34H44F2N2O7/c1-22(39)37-28(18-26-17-27(35)11-12-30(26)36)19-29(42)13-15-34(4,5)16-14-32(43)33(45-24(3)41)31(38-23(2)40)21-44-20-25-9-7-6-8-10-25/h6-12,17,28,31,33H,13-16,18-21H2,1-5H3,(H,37,39)(H,38,40)/t28?,31-,33+/m1/s1
InChIKeyILDQUCLYWSARGQ-KVILRBDLSA-N
MW630.73 g/mol
LogP4.78
Rot. Bonds19

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

[(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate (PubChem CID 58075921) has the molecular formula C34H44F2N2O7 and a molecular weight of 630.73 g/mol. Its IUPAC name is [(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate
PubChem CID58075921
Molecular FormulaC34H44F2N2O7
Molecular Weight630.73 g/mol
Exact Mass630.31
IUPAC Name[(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate
SMILESCC(=O)NC(CC(=O)CCC(C)(C)CCC(=O)[C@@H](OC(C)=O)[C@@H](COCc1ccccc1)NC(C)=O)Cc1cc(F)ccc1F
InChIInChI=1S/C34H44F2N2O7/c1-22(39)37-28(18-26-17-27(35)11-12-30(26)36)19-29(42)13-15-34(4,5)16-14-32(43)33(45-24(3)41)31(38-23(2)40)21-44-20-25-9-7-6-8-10-25/h6-12,17,28,31,33H,13-16,18-21H2,1-5H3,(H,37,39)(H,38,40)/t28?,31-,33+/m1/s1
InChIKeyILDQUCLYWSARGQ-KVILRBDLSA-N
XLogP4.78
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.73
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate?
The IUPAC name of [(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate (CID 58075921) is [(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate is CC(=O)NC(CC(=O)CCC(C)(C)CCC(=O)[C@@H](OC(C)=O)[C@@H](COCc1ccccc1)NC(C)=O)Cc1cc(F)ccc1F.
What is the InChIKey of [(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate?
The InChIKey is ILDQUCLYWSARGQ-KVILRBDLSA-N. The full InChI is InChI=1S/C34H44F2N2O7/c1-22(39)37-28(18-26-17-27(35)11-12-30(26)36)19-29(42)13-15-34(4,5)16-14-32(43)33(45-24(3)41)31(38-23(2)40)21-44-20-25-9-7-6-8-10-25/h6-12,17,28,31,33H,13-16,18-21H2,1-5H3,(H,37,39)(H,38,40)/t28?,31-,33+/m1/s1.
What are the key properties of [(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate?
[(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate has a molecular weight of 630.73 g/mol, XLogP of 4.78, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,12-diacetamido-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate is sourced from PubChem (CID 58075921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).