benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate

C40H40N2O7S — CID 69202354

IUPACbenzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate
SMILESCc1cc(OCCN[C@@H](C)[C@H](O)c2ccc3cc2NS(=O)(=O)c2cccc(c2)CO3)cc(C)c1-c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C40H40N2O7S/c1-26-20-34(21-27(2)38(26)31-12-14-32(15-13-31)40(44)49-24-29-8-5-4-6-9-29)47-19-18-41-28(3)39(43)36-17-16-33-23-37(36)42-50(45,46)35-11-7-10-30(22-35)25-48-33/h4-17,20-23,28,39,41-43H,18-19,24-25H2,1-3H3/t28-,39-/m0/s1
InChIKeyORPAUXMVEPDPKS-IMSFFZSHSA-N
MW692.83 g/mol
LogP7.11
Rot. Bonds11

About benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate

benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate (PubChem CID 69202354) has the molecular formula C40H40N2O7S and a molecular weight of 692.83 g/mol. Its IUPAC name is benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate
PubChem CID69202354
Molecular FormulaC40H40N2O7S
Molecular Weight692.83 g/mol
Exact Mass692.26
IUPAC Namebenzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate
SMILESCc1cc(OCCN[C@@H](C)[C@H](O)c2ccc3cc2NS(=O)(=O)c2cccc(c2)CO3)cc(C)c1-c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C40H40N2O7S/c1-26-20-34(21-27(2)38(26)31-12-14-32(15-13-31)40(44)49-24-29-8-5-4-6-9-29)47-19-18-41-28(3)39(43)36-17-16-33-23-37(36)42-50(45,46)35-11-7-10-30(22-35)25-48-33/h4-17,20-23,28,39,41-43H,18-19,24-25H2,1-3H3/t28-,39-/m0/s1
InChIKeyORPAUXMVEPDPKS-IMSFFZSHSA-N
XLogP7.11
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate with MolForge

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Related Compounds

2-[4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid
CID 69203365
methane;methyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]phenyl]benzoate
CID 69200099
4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]phenyl]benzoic acid
CID 69199761
benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 68544588
2-[4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid
CID 69203359
ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 69201682
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291
benzyl 3-(4-bromo-3-methylphenoxy)benzoate
CID 58853613
benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate
CID 69202921
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
benzyl 3-acetyloxybenzoate
CID 11334719

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate?
The IUPAC name of benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate (CID 69202354) is benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate.
What is the SMILES notation for benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate?
The canonical SMILES for benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate is Cc1cc(OCCN[C@@H](C)[C@H](O)c2ccc3cc2NS(=O)(=O)c2cccc(c2)CO3)cc(C)c1-c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate?
The InChIKey is ORPAUXMVEPDPKS-IMSFFZSHSA-N. The full InChI is InChI=1S/C40H40N2O7S/c1-26-20-34(21-27(2)38(26)31-12-14-32(15-13-31)40(44)49-24-29-8-5-4-6-9-29)47-19-18-41-28(3)39(43)36-17-16-33-23-37(36)42-50(45,46)35-11-7-10-30(22-35)25-48-33/h4-17,20-23,28,39,41-43H,18-19,24-25H2,1-3H3/t28-,39-/m0/s1.
What are the key properties of benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate?
benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate has a molecular weight of 692.83 g/mol, XLogP of 7.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]benzoate is sourced from PubChem (CID 69202354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).