[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate

C38H44N2O8S — CID 87802355

IUPAC[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccc(C2CCC(N(Cc3ccccc3)C[C@H](O)COc3ccc(OCc4ccccc4)c(NS(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C38H44N2O8S/c1-28(41)47-48-35-19-15-32(16-20-35)31-13-17-33(18-14-31)40(24-29-9-5-3-6-10-29)25-34(42)27-45-36-21-22-38(37(23-36)39-49(2,43)44)46-26-30-11-7-4-8-12-30/h3-12,15-16,19-23,31,33-34,39,42H,13-14,17-18,24-27H2,1-2H3/t31?,33?,34-/m0/s1
InChIKeyOJKMTANKYQAKRN-PHKKBQGMSA-N
MW688.84 g/mol
LogP6.46
Rot. Bonds16

About [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate

[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate (PubChem CID 87802355) has the molecular formula C38H44N2O8S and a molecular weight of 688.84 g/mol. Its IUPAC name is [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate.

Molecular Properties

Compound Name[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate
PubChem CID87802355
Molecular FormulaC38H44N2O8S
Molecular Weight688.84 g/mol
Exact Mass688.28
IUPAC Name[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccc(C2CCC(N(Cc3ccccc3)C[C@H](O)COc3ccc(OCc4ccccc4)c(NS(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C38H44N2O8S/c1-28(41)47-48-35-19-15-32(16-20-35)31-13-17-33(18-14-31)40(24-29-9-5-3-6-10-29)25-34(42)27-45-36-21-22-38(37(23-36)39-49(2,43)44)46-26-30-11-7-4-8-12-30/h3-12,15-16,19-23,31,33-34,39,42H,13-14,17-18,24-27H2,1-2H3/t31?,33?,34-/m0/s1
InChIKeyOJKMTANKYQAKRN-PHKKBQGMSA-N
XLogP6.46
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate?
The IUPAC name of [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate (CID 87802355) is [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate.
What is the SMILES notation for [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate?
The canonical SMILES for [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate is CC(=O)OOc1ccc(C2CCC(N(Cc3ccccc3)C[C@H](O)COc3ccc(OCc4ccccc4)c(NS(C)(=O)=O)c3)CC2)cc1.
What is the InChIKey of [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate?
The InChIKey is OJKMTANKYQAKRN-PHKKBQGMSA-N. The full InChI is InChI=1S/C38H44N2O8S/c1-28(41)47-48-35-19-15-32(16-20-35)31-13-17-33(18-14-31)40(24-29-9-5-3-6-10-29)25-34(42)27-45-36-21-22-38(37(23-36)39-49(2,43)44)46-26-30-11-7-4-8-12-30/h3-12,15-16,19-23,31,33-34,39,42H,13-14,17-18,24-27H2,1-2H3/t31?,33?,34-/m0/s1.
What are the key properties of [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate?
[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate has a molecular weight of 688.84 g/mol, XLogP of 6.46, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate is sourced from PubChem (CID 87802355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).