ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate

C36H42N2O7S — CID 69201682

IUPACethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C)c(OCCN[C@@H](C)[C@@H](O)c3ccc(OCc4ccccc4)c(NS(C)(=O)=O)c3)c(C)c2)cc1
InChIInChI=1S/C36H42N2O7S/c1-6-43-36(40)29-14-12-28(13-15-29)31-20-24(2)35(25(3)21-31)44-19-18-37-26(4)34(39)30-16-17-33(32(22-30)38-46(5,41)42)45-23-27-10-8-7-9-11-27/h7-17,20-22,26,34,37-39H,6,18-19,23H2,1-5H3/t26-,34+/m0/s1
InChIKeyAEYRJDYWIURFHP-UVMFRMCBSA-N
MW646.81 g/mol
LogP6.19
Rot. Bonds15

About ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate

ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate (PubChem CID 69201682) has the molecular formula C36H42N2O7S and a molecular weight of 646.81 g/mol. Its IUPAC name is ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
PubChem CID69201682
Molecular FormulaC36H42N2O7S
Molecular Weight646.81 g/mol
Exact Mass646.27
IUPAC Nameethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C)c(OCCN[C@@H](C)[C@@H](O)c3ccc(OCc4ccccc4)c(NS(C)(=O)=O)c3)c(C)c2)cc1
InChIInChI=1S/C36H42N2O7S/c1-6-43-36(40)29-14-12-28(13-15-29)31-20-24(2)35(25(3)21-31)44-19-18-37-26(4)34(39)30-16-17-33(32(22-30)38-46(5,41)42)45-23-27-10-8-7-9-11-27/h7-17,20-22,26,34,37-39H,6,18-19,23H2,1-5H3/t26-,34+/m0/s1
InChIKeyAEYRJDYWIURFHP-UVMFRMCBSA-N
XLogP6.19
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate?
The IUPAC name of ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate (CID 69201682) is ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate is CCOC(=O)c1ccc(-c2cc(C)c(OCCN[C@@H](C)[C@@H](O)c3ccc(OCc4ccccc4)c(NS(C)(=O)=O)c3)c(C)c2)cc1.
What is the InChIKey of ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate?
The InChIKey is AEYRJDYWIURFHP-UVMFRMCBSA-N. The full InChI is InChI=1S/C36H42N2O7S/c1-6-43-36(40)29-14-12-28(13-15-29)31-20-24(2)35(25(3)21-31)44-19-18-37-26(4)34(39)30-16-17-33(32(22-30)38-46(5,41)42)45-23-27-10-8-7-9-11-27/h7-17,20-22,26,34,37-39H,6,18-19,23H2,1-5H3/t26-,34+/m0/s1.
What are the key properties of ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate?
ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate has a molecular weight of 646.81 g/mol, XLogP of 6.19, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate is sourced from PubChem (CID 69201682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).