methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate

C27H35N5O9S2 — CID 23553534

IUPACmethyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOC(=O)CCc1nc(-c2ccc(S(=O)(=O)N3CCC(CNCC(O)c4ccc(O)c(NS(C)(=O)=O)c4)CC3)cc2)no1
InChIInChI=1S/C27H35N5O9S2/c1-40-26(35)10-9-25-29-27(30-41-25)19-3-6-21(7-4-19)43(38,39)32-13-11-18(12-14-32)16-28-17-24(34)20-5-8-23(33)22(15-20)31-42(2,36)37/h3-8,15,18,24,28,31,33-34H,9-14,16-17H2,1-2H3
InChIKeyUHTTZMDZHNJPJR-UHFFFAOYSA-N
MW637.74 g/mol
LogP1.64
Rot. Bonds13

About methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate

methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 23553534) has the molecular formula C27H35N5O9S2 and a molecular weight of 637.74 g/mol. Its IUPAC name is methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID23553534
Molecular FormulaC27H35N5O9S2
Molecular Weight637.74 g/mol
Exact Mass637.19
IUPAC Namemethyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOC(=O)CCc1nc(-c2ccc(S(=O)(=O)N3CCC(CNCC(O)c4ccc(O)c(NS(C)(=O)=O)c4)CC3)cc2)no1
InChIInChI=1S/C27H35N5O9S2/c1-40-26(35)10-9-25-29-27(30-41-25)19-3-6-21(7-4-19)43(38,39)32-13-11-18(12-14-32)16-28-17-24(34)20-5-8-23(33)22(15-20)31-42(2,36)37/h3-8,15,18,24,28,31,33-34H,9-14,16-17H2,1-2H3
InChIKeyUHTTZMDZHNJPJR-UHFFFAOYSA-N
XLogP1.64
TPSA201.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate with MolForge

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Related Compounds

N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 70001078
methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 86584785
1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid
CID 10121328
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30135477
3-[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 50825186
3-[3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]-N-pyridin-2-ylpropanamide
CID 50824921
N-(3,4-dimethylphenyl)-3-[3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 50825092
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 24611954
methyl 3-[3-[4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 22343336
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134227
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
CID 19073140

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 23553534) is methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate is COC(=O)CCc1nc(-c2ccc(S(=O)(=O)N3CCC(CNCC(O)c4ccc(O)c(NS(C)(=O)=O)c4)CC3)cc2)no1.
What is the InChIKey of methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is UHTTZMDZHNJPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O9S2/c1-40-26(35)10-9-25-29-27(30-41-25)19-3-6-21(7-4-19)43(38,39)32-13-11-18(12-14-32)16-28-17-24(34)20-5-8-23(33)22(15-20)31-42(2,36)37/h3-8,15,18,24,28,31,33-34H,9-14,16-17H2,1-2H3.
What are the key properties of methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate?
methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 637.74 g/mol, XLogP of 1.64, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 23553534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).