N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide

C35H48N6O6S — CID 167470598

IUPACN-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide
SMILESCN(C=O)c1cc(N2CCC(O)(CC(=O)Nc3cccc(CS(=O)N4CCCCC4(C)C)c3)CC2)ccc1N(C)C1CCC(=O)NC1=O
InChIInChI=1S/C35H48N6O6S/c1-34(2)14-5-6-17-41(34)48(47)23-25-8-7-9-26(20-25)36-32(44)22-35(46)15-18-40(19-16-35)27-10-11-28(30(21-27)38(3)24-42)39(4)29-12-13-31(43)37-33(29)45/h7-11,20-21,24,29,46H,5-6,12-19,22-23H2,1-4H3,(H,36,44)(H,37,43,45)
InChIKeyPCJNTQNXCABJJC-UHFFFAOYSA-N
MW680.87 g/mol
LogP3.31
Rot. Bonds11

About N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide

N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide (PubChem CID 167470598) has the molecular formula C35H48N6O6S and a molecular weight of 680.87 g/mol. Its IUPAC name is N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide
PubChem CID167470598
Molecular FormulaC35H48N6O6S
Molecular Weight680.87 g/mol
Exact Mass680.34
IUPAC NameN-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide
SMILESCN(C=O)c1cc(N2CCC(O)(CC(=O)Nc3cccc(CS(=O)N4CCCCC4(C)C)c3)CC2)ccc1N(C)C1CCC(=O)NC1=O
InChIInChI=1S/C35H48N6O6S/c1-34(2)14-5-6-17-41(34)48(47)23-25-8-7-9-26(20-25)36-32(44)22-35(46)15-18-40(19-16-35)27-10-11-28(30(21-27)38(3)24-42)39(4)29-12-13-31(43)37-33(29)45/h7-11,20-21,24,29,46H,5-6,12-19,22-23H2,1-4H3,(H,36,44)(H,37,43,45)
InChIKeyPCJNTQNXCABJJC-UHFFFAOYSA-N
XLogP3.31
TPSA142.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.87
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-ethylphenyl]-N-methylformamide
CID 156836959
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538834
N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(6-hydroxyhexyl)phenyl]-N-methylformamide;ethane
CID 156860973
3-[4-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]anilino]piperidine-2,6-dione
CID 166472103
tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde
CID 168881988
ethane;3-[4-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]anilino]piperidine-2,6-dione
CID 166472102
2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]piperidin-4-yl]acetaldehyde
CID 167470348
2-(1-hydroxycyclopentyl)-N-[3-(methoxymethyl)phenyl]acetamide
CID 111430510
N-[3-(aminomethyl)phenyl]-3-(2,2-dimethylpyrrolidin-1-yl)propanamide
CID 63215911
[3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate
CID 167469943
2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
CID 119135340
4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol
CID 167469961

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide?
The IUPAC name of N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide (CID 167470598) is N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide.
What is the SMILES notation for N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide?
The canonical SMILES for N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide is CN(C=O)c1cc(N2CCC(O)(CC(=O)Nc3cccc(CS(=O)N4CCCCC4(C)C)c3)CC2)ccc1N(C)C1CCC(=O)NC1=O.
What is the InChIKey of N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide?
The InChIKey is PCJNTQNXCABJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O6S/c1-34(2)14-5-6-17-41(34)48(47)23-25-8-7-9-26(20-25)36-32(44)22-35(46)15-18-40(19-16-35)27-10-11-28(30(21-27)38(3)24-42)39(4)29-12-13-31(43)37-33(29)45/h7-11,20-21,24,29,46H,5-6,12-19,22-23H2,1-4H3,(H,36,44)(H,37,43,45).
What are the key properties of N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide?
N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide has a molecular weight of 680.87 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide is sourced from PubChem (CID 167470598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).