2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane

C43H78N8O6 — CID 172611671

IUPAC2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane
SMILESCC.CCCC[C@@H](C(=O)N1CCC(CC(N)=O)CC1)N1CCN[C@@H](CC(C)(C)CC[C@@H](C(=O)N2CCC(CC(N)=O)CC2)N2CCN[C@@H](CC(C)(C)C)C2=O)C1=O
InChIInChI=1S/C41H72N8O6.C2H6/c1-7-8-9-32(38(54)46-18-11-28(12-19-46)24-34(42)50)48-22-17-45-31(37(48)53)27-41(5,6)15-10-33(39(55)47-20-13-29(14-21-47)25-35(43)51)49-23-16-44-30(36(49)52)26-40(2,3)4;1-2/h28-33,44-45H,7-27H2,1-6H3,(H2,42,50)(H2,43,51);1-2H3/t30-,31-,32-,33-;/m0./s1
InChIKeyTXCBOUNRKJMCNR-TZVSIRDDSA-N
MW803.15 g/mol
LogP3.40
Rot. Bonds17

About 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane

2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane (PubChem CID 172611671) has the molecular formula C43H78N8O6 and a molecular weight of 803.15 g/mol. Its IUPAC name is 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane.

Molecular Properties

Compound Name2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane
PubChem CID172611671
Molecular FormulaC43H78N8O6
Molecular Weight803.15 g/mol
Exact Mass802.60
IUPAC Name2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane
SMILESCC.CCCC[C@@H](C(=O)N1CCC(CC(N)=O)CC1)N1CCN[C@@H](CC(C)(C)CC[C@@H](C(=O)N2CCC(CC(N)=O)CC2)N2CCN[C@@H](CC(C)(C)C)C2=O)C1=O
InChIInChI=1S/C41H72N8O6.C2H6/c1-7-8-9-32(38(54)46-18-11-28(12-19-46)24-34(42)50)48-22-17-45-31(37(48)53)27-41(5,6)15-10-33(39(55)47-20-13-29(14-21-47)25-35(43)51)49-23-16-44-30(36(49)52)26-40(2,3)4;1-2/h28-33,44-45H,7-27H2,1-6H3,(H2,42,50)(H2,43,51);1-2H3/t30-,31-,32-,33-;/m0./s1
InChIKeyTXCBOUNRKJMCNR-TZVSIRDDSA-N
XLogP3.40
TPSA191.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.15
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane with MolForge

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Related Compounds

(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide
CID 25391103
4-{4-[(1R,3aS,10aS,10bS)-2-acetyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]butanoyl}tetrahydro-2(1H)-pyrazinone
CID 110195822
N,3-dimethyl-2-[5-methyl-3-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-2-oxopiperidin-1-yl]-N-[5-methyl-2-oxo-1-(2-oxononan-3-yl)piperidin-3-yl]butanamide
CID 20675849
N,3-dimethyl-2-[5-methyl-3-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-2-oxopiperidin-1-yl]-N-[5-methyl-2-oxo-1-(2-oxooctan-3-yl)piperidin-3-yl]butanamide
CID 20675850
N-[6-[acetyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;N-[3-[acetyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;N,N'-bis[2-[di(propan-2-yl)amino]ethyl]hexanediamide;N-[2-[di(propan-2-yl)amino]ethyl]dodecanamide
CID 54338405
(2S)-6-amino-2-[(3S)-3-butan-2-yl-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
CID 68214726
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethyl-3-azaspiro[5.5]undecane-9-carboxamide
CID 70846821
(2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
CID 70960129
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-azaspiro[5.5]undecane-9-carboxamide
CID 89603388
(2R)-N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-(piperidine-1-carbonyl)piperidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 89934446
N,N'-dimethyl-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine;3,3,5,5-tetramethyl-1-[2-(3,3,5,5-tetramethyl-2-oxopiperidin-1-yl)ethyl]piperazin-2-one
CID 91491188
(2R)-N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 117647544

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane?
The IUPAC name of 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane (CID 172611671) is 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane.
What is the SMILES notation for 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane?
The canonical SMILES for 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane is CC.CCCC[C@@H](C(=O)N1CCC(CC(N)=O)CC1)N1CCN[C@@H](CC(C)(C)CC[C@@H](C(=O)N2CCC(CC(N)=O)CC2)N2CCN[C@@H](CC(C)(C)C)C2=O)C1=O.
What is the InChIKey of 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane?
The InChIKey is TXCBOUNRKJMCNR-TZVSIRDDSA-N. The full InChI is InChI=1S/C41H72N8O6.C2H6/c1-7-8-9-32(38(54)46-18-11-28(12-19-46)24-34(42)50)48-22-17-45-31(37(48)53)27-41(5,6)15-10-33(39(55)47-20-13-29(14-21-47)25-35(43)51)49-23-16-44-30(36(49)52)26-40(2,3)4;1-2/h28-33,44-45H,7-27H2,1-6H3,(H2,42,50)(H2,43,51);1-2H3/t30-,31-,32-,33-;/m0./s1.
What are the key properties of 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane?
2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane has a molecular weight of 803.15 g/mol, XLogP of 3.40, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-5-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]-2,2-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide;ethane is sourced from PubChem (CID 172611671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).