[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate

C36H43F2N3O8 — CID 66813281

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(-c2ccc(F)cc2)c(C[C@@H]2CCCN2C(=O)[C@@H](N)C(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C36H43F2N3O8/c1-19(42)47-29-18-46-35(32(49-21(3)44)31(29)48-20(2)43)41-28-16-24(38)13-14-26(28)27(30(41)22-9-11-23(37)12-10-22)17-25-8-7-15-40(25)34(45)33(39)36(4,5)6/h9-14,16,25,29,31-33,35H,7-8,15,17-18,39H2,1-6H3/t25-,29+,31-,32+,33+,35+/m0/s1
InChIKeyNOVRYAVMKKCSEM-YLBHTGHNSA-N
MW683.75 g/mol
LogP4.82
Rot. Bonds8

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate (PubChem CID 66813281) has the molecular formula C36H43F2N3O8 and a molecular weight of 683.75 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate
PubChem CID66813281
Molecular FormulaC36H43F2N3O8
Molecular Weight683.75 g/mol
Exact Mass683.30
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(-c2ccc(F)cc2)c(C[C@@H]2CCCN2C(=O)[C@@H](N)C(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C36H43F2N3O8/c1-19(42)47-29-18-46-35(32(49-21(3)44)31(29)48-20(2)43)41-28-16-24(38)13-14-26(28)27(30(41)22-9-11-23(37)12-10-22)17-25-8-7-15-40(25)34(45)33(39)36(4,5)6/h9-14,16,25,29,31-33,35H,7-8,15,17-18,39H2,1-6H3/t25-,29+,31-,32+,33+,35+/m0/s1
InChIKeyNOVRYAVMKKCSEM-YLBHTGHNSA-N
XLogP4.82
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.75
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate (CID 66813281) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(-c2ccc(F)cc2)c(C[C@@H]2CCCN2C(=O)[C@@H](N)C(C)(C)C)c2ccc(F)cc21.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate?
The InChIKey is NOVRYAVMKKCSEM-YLBHTGHNSA-N. The full InChI is InChI=1S/C36H43F2N3O8/c1-19(42)47-29-18-46-35(32(49-21(3)44)31(29)48-20(2)43)41-28-16-24(38)13-14-26(28)27(30(41)22-9-11-23(37)12-10-22)17-25-8-7-15-40(25)34(45)33(39)36(4,5)6/h9-14,16,25,29,31-33,35H,7-8,15,17-18,39H2,1-6H3/t25-,29+,31-,32+,33+,35+/m0/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate has a molecular weight of 683.75 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 66813281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).