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

C40H56F2N2O9 — CID 58076031

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] acetate
SMILESCC(=O)O[C@H](C(=O)CCC(C)(C)CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C40H56F2N2O9/c1-26(45)51-35(33(44-37(49)53-39(5,6)7)25-50-24-27-13-11-10-12-14-27)34(47)18-20-40(8,9)19-17-31(46)23-30(43-36(48)52-38(2,3)4)22-28-21-29(41)15-16-32(28)42/h10-16,21,30,33,35H,17-20,22-25H2,1-9H3,(H,43,48)(H,44,49)/t30?,33-,35+/m1/s1
InChIKeyBJAXOHBGUWTKFR-AWJDTDSASA-N
MW746.89 g/mol
LogP7.56
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] acetate

[(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate (PubChem CID 58076031) has the molecular formula C40H56F2N2O9 and a molecular weight of 746.89 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] acetate.

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] acetate
PubChem CID58076031
Molecular FormulaC40H56F2N2O9
Molecular Weight746.89 g/mol
Exact Mass746.40
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] acetate
SMILESCC(=O)O[C@H](C(=O)CCC(C)(C)CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C40H56F2N2O9/c1-26(45)51-35(33(44-37(49)53-39(5,6)7)25-50-24-27-13-11-10-12-14-27)34(47)18-20-40(8,9)19-17-31(46)23-30(43-36(48)52-38(2,3)4)22-28-21-29(41)15-16-32(28)42/h10-16,21,30,33,35H,17-20,22-25H2,1-9H3,(H,43,48)(H,44,49)/t30?,33-,35+/m1/s1
InChIKeyBJAXOHBGUWTKFR-AWJDTDSASA-N
XLogP7.56
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.89
LogP ≤ 57.56
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] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] acetate?
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] acetate (CID 58076031) 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] acetate.
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] acetate?
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] acetate is CC(=O)O[C@H](C(=O)CCC(C)(C)CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(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] acetate?
The InChIKey is BJAXOHBGUWTKFR-AWJDTDSASA-N. The full InChI is InChI=1S/C40H56F2N2O9/c1-26(45)51-35(33(44-37(49)53-39(5,6)7)25-50-24-27-13-11-10-12-14-27)34(47)18-20-40(8,9)19-17-31(46)23-30(43-36(48)52-38(2,3)4)22-28-21-29(41)15-16-32(28)42/h10-16,21,30,33,35H,17-20,22-25H2,1-9H3,(H,43,48)(H,44,49)/t30?,33-,35+/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] acetate?
[(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate has a molecular weight of 746.89 g/mol, XLogP of 7.56, 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] acetate is sourced from PubChem (CID 58076031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).