methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate

C38H48N2O6SSi — CID 139663762

IUPACmethyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate
SMILESCC[Si](CC)(CC)O[C@H](Cc1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1)N[C@H](Cc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C38H48N2O6SSi/c1-6-48(7-2,8-3)46-37(39-34(25-29-15-11-9-12-16-29)32-20-22-33(23-21-32)38(41)44-4)27-31-19-24-36(35(26-31)40-47(5,42)43)45-28-30-17-13-10-14-18-30/h9-24,26,34,37,39-40H,6-8,25,27-28H2,1-5H3/t34-,37-/m1/s1
InChIKeyVNSQFJOPXWRFND-ZLHGTEGGSA-N
MW688.96 g/mol
LogP7.89
Rot. Bonds18

About methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate

methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate (PubChem CID 139663762) has the molecular formula C38H48N2O6SSi and a molecular weight of 688.96 g/mol. Its IUPAC name is methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate
PubChem CID139663762
Molecular FormulaC38H48N2O6SSi
Molecular Weight688.96 g/mol
Exact Mass688.30
IUPAC Namemethyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate
SMILESCC[Si](CC)(CC)O[C@H](Cc1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1)N[C@H](Cc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C38H48N2O6SSi/c1-6-48(7-2,8-3)46-37(39-34(25-29-15-11-9-12-16-29)32-20-22-33(23-21-32)38(41)44-4)27-31-19-24-36(35(26-31)40-47(5,42)43)45-28-30-17-13-10-14-18-30/h9-24,26,34,37,39-40H,6-8,25,27-28H2,1-5H3/t34-,37-/m1/s1
InChIKeyVNSQFJOPXWRFND-ZLHGTEGGSA-N
XLogP7.89
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate with MolForge

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Related Compounds

N-[5-[(1R)-2-[[(1R)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]amino]-1-triethylsilyloxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 18662733
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
2-(dimethylsulfamoylamino)-4-(2-iodo-1-triethylsilyloxyethyl)-1-phenylmethoxybenzene
CID 18615149
ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 69201682
N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 21438084
N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 90718334
methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate
CID 146163527
N-(5-formyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 82096959
2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 18661070
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
CID 23134144

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate (CID 139663762) is methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate is CC[Si](CC)(CC)O[C@H](Cc1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1)N[C@H](Cc1ccccc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate?
The InChIKey is VNSQFJOPXWRFND-ZLHGTEGGSA-N. The full InChI is InChI=1S/C38H48N2O6SSi/c1-6-48(7-2,8-3)46-37(39-34(25-29-15-11-9-12-16-29)32-20-22-33(23-21-32)38(41)44-4)27-31-19-24-36(35(26-31)40-47(5,42)43)45-28-30-17-13-10-14-18-30/h9-24,26,34,37,39-40H,6-8,25,27-28H2,1-5H3/t34-,37-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate?
methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate has a molecular weight of 688.96 g/mol, XLogP of 7.89, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-[[(1R)-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-1-triethylsilyloxyethyl]amino]-2-phenylethyl]benzoate is sourced from PubChem (CID 139663762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).