9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate

C43H49BrN2O7S — CID 118563105

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N(C[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)S(C)(=O)=O)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C43H49BrN2O7S/c1-26-19-21-29(22-20-26)36-27(2)38(44)39(28(3)37(36)40(41(47)51-7)53-43(4,5)6)46(54(8,49)50)24-30-14-13-23-45(30)42(48)52-25-35-33-17-11-9-15-31(33)32-16-10-12-18-34(32)35/h9-12,15-22,30,35,40H,13-14,23-25H2,1-8H3/t30-,40-/m0/s1
InChIKeyOEJFTTKOKXOMAM-WZLIKJJVSA-N
MW817.84 g/mol
LogP9.25
Rot. Bonds10

About 9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate (PubChem CID 118563105) has the molecular formula C43H49BrN2O7S and a molecular weight of 817.84 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate
PubChem CID118563105
Molecular FormulaC43H49BrN2O7S
Molecular Weight817.84 g/mol
Exact Mass816.24
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N(C[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)S(C)(=O)=O)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C43H49BrN2O7S/c1-26-19-21-29(22-20-26)36-27(2)38(44)39(28(3)37(36)40(41(47)51-7)53-43(4,5)6)46(54(8,49)50)24-30-14-13-23-45(30)42(48)52-25-35-33-17-11-9-15-31(33)32-16-10-12-18-34(32)35/h9-12,15-22,30,35,40H,13-14,23-25H2,1-8H3/t30-,40-/m0/s1
InChIKeyOEJFTTKOKXOMAM-WZLIKJJVSA-N
XLogP9.25
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.84
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate (CID 118563105) is 9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N(C[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)S(C)(=O)=O)c(Br)c(C)c1-c1ccc(C)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is OEJFTTKOKXOMAM-WZLIKJJVSA-N. The full InChI is InChI=1S/C43H49BrN2O7S/c1-26-19-21-29(22-20-26)36-27(2)38(44)39(28(3)37(36)40(41(47)51-7)53-43(4,5)6)46(54(8,49)50)24-30-14-13-23-45(30)42(48)52-25-35-33-17-11-9-15-31(33)32-16-10-12-18-34(32)35/h9-12,15-22,30,35,40H,13-14,23-25H2,1-8H3/t30-,40-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 817.84 g/mol, XLogP of 9.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118563105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).