methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate

C32H39NO7S — CID 24823474

IUPACmethyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C32H39NO7S/c1-22(2)41(37,38)29-20-26(16-17-27(29)30(35)39-6)24-14-12-23(13-15-24)18-19-33(31(36)40-32(3,4)5)21-28(34)25-10-8-7-9-11-25/h7-17,20,22,28,34H,18-19,21H2,1-6H3/t28-/m0/s1
InChIKeyPBBJVQXVBNMBIZ-NDEPHWFRSA-N
MW581.73 g/mol
LogP5.84
Rot. Bonds10

About methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate

methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate (PubChem CID 24823474) has the molecular formula C32H39NO7S and a molecular weight of 581.73 g/mol. Its IUPAC name is methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate
PubChem CID24823474
Molecular FormulaC32H39NO7S
Molecular Weight581.73 g/mol
Exact Mass581.24
IUPAC Namemethyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C32H39NO7S/c1-22(2)41(37,38)29-20-26(16-17-27(29)30(35)39-6)24-14-12-23(13-15-24)18-19-33(31(36)40-32(3,4)5)21-28(34)25-10-8-7-9-11-25/h7-17,20,22,28,34H,18-19,21H2,1-6H3/t28-/m0/s1
InChIKeyPBBJVQXVBNMBIZ-NDEPHWFRSA-N
XLogP5.84
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate?
The IUPAC name of methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate (CID 24823474) is methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate?
The canonical SMILES for methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate is COC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1S(=O)(=O)C(C)C.
What is the InChIKey of methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate?
The InChIKey is PBBJVQXVBNMBIZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H39NO7S/c1-22(2)41(37,38)29-20-26(16-17-27(29)30(35)39-6)24-14-12-23(13-15-24)18-19-33(31(36)40-32(3,4)5)21-28(34)25-10-8-7-9-11-25/h7-17,20,22,28,34H,18-19,21H2,1-6H3/t28-/m0/s1.
What are the key properties of methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate?
methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate has a molecular weight of 581.73 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoate is sourced from PubChem (CID 24823474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).