2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone

C48H66N4O4S2 — CID 157177684

IUPAC2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone
SMILESCC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)C4CCNCC4)c3SCCN)c2)c(SCCN)c(CC(=O)C2CCNCC2)c1
InChIInChI=1S/C48H66N4O4S2/c1-47(2,3)39-23-35(27-41(53)31-10-16-51-17-11-31)45(57-20-14-49)37(25-39)29-43(55)33-8-7-9-34(22-33)44(56)30-38-26-40(48(4,5)6)24-36(46(38)58-21-15-50)28-42(54)32-12-18-52-19-13-32/h7-9,22-26,31-32,51-52H,10-21,27-30,49-50H2,1-6H3
InChIKeyNDVXPNKMNHLXHZ-UHFFFAOYSA-N
MW827.21 g/mol
LogP7.46
Rot. Bonds18

About 2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone

2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone (PubChem CID 157177684) has the molecular formula C48H66N4O4S2 and a molecular weight of 827.21 g/mol. Its IUPAC name is 2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone.

Molecular Properties

Compound Name2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone
PubChem CID157177684
Molecular FormulaC48H66N4O4S2
Molecular Weight827.21 g/mol
Exact Mass826.45
IUPAC Name2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone
SMILESCC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)C4CCNCC4)c3SCCN)c2)c(SCCN)c(CC(=O)C2CCNCC2)c1
InChIInChI=1S/C48H66N4O4S2/c1-47(2,3)39-23-35(27-41(53)31-10-16-51-17-11-31)45(57-20-14-49)37(25-39)29-43(55)33-8-7-9-34(22-33)44(56)30-38-26-40(48(4,5)6)24-36(46(38)58-21-15-50)28-42(54)32-12-18-52-19-13-32/h7-9,22-26,31-32,51-52H,10-21,27-30,49-50H2,1-6H3
InChIKeyNDVXPNKMNHLXHZ-UHFFFAOYSA-N
XLogP7.46
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.21
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-piperazin-1-yl-1-[7-(6-piperazin-1-ylhexanoyl)-9H-thioxanthen-2-yl]hexan-1-one
CID 21538548
(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione
CID 157184353
(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione
CID 159834216
5-Amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]pentan-2-one
CID 157177683
(3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one
CID 157177685
(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one
CID 158292924
(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one
CID 158292925
6-Amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(6-amino-2-oxohexyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one
CID 159716071
8-[2-(2-Aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide
CID 159716072
3-Amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(3,7-diamino-2-oxoheptyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]octan-2-one
CID 160467871
1-[2-(2-Aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one
CID 160610816
2-[2-[4-Tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(2-oxopropyl)phenyl]sulfanylethyl]guanidine
CID 160610819

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone?
The IUPAC name of 2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone (CID 157177684) is 2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone.
What is the SMILES notation for 2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone?
The canonical SMILES for 2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone is CC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)C4CCNCC4)c3SCCN)c2)c(SCCN)c(CC(=O)C2CCNCC2)c1.
What is the InChIKey of 2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone?
The InChIKey is NDVXPNKMNHLXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N4O4S2/c1-47(2,3)39-23-35(27-41(53)31-10-16-51-17-11-31)45(57-20-14-49)37(25-39)29-43(55)33-8-7-9-34(22-33)44(56)30-38-26-40(48(4,5)6)24-36(46(38)58-21-15-50)28-42(54)32-12-18-52-19-13-32/h7-9,22-26,31-32,51-52H,10-21,27-30,49-50H2,1-6H3.
What are the key properties of 2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone?
2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone has a molecular weight of 827.21 g/mol, XLogP of 7.46, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone is sourced from PubChem (CID 157177684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).