2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide

C55H100N8O6 — CID 172611579

IUPAC2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide
SMILESCCN(C(=O)CC1(C)CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)CCC(C)C[C@@H](C(=O)N3CCC(C)(CC(=O)N(C)CCC(C)C)CC3)N3CCN[C@@H](CC(C)C)C3=O)C2=O)CC1)C(C)C
InChIInChI=1S/C55H100N8O6/c1-15-61(41(8)9)49(65)37-55(13)21-28-59(29-22-55)52(68)46(33-40(6)7)62-30-24-57-45(51(62)67)34-42(10)16-17-43(11)35-47(63-31-23-56-44(50(63)66)32-39(4)5)53(69)60-26-19-54(12,20-27-60)36-48(64)58(14)25-18-38(2)3/h38-47,56-57H,15-37H2,1-14H3/t42?,43?,44-,45-,46-,47-/m0/s1
InChIKeyUKLKQGXSQJHMDL-XQGYHXJLSA-N
MW969.45 g/mol
LogP7.05
Rot. Bonds24

About 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide

2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide (PubChem CID 172611579) has the molecular formula C55H100N8O6 and a molecular weight of 969.45 g/mol. Its IUPAC name is 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide
PubChem CID172611579
Molecular FormulaC55H100N8O6
Molecular Weight969.45 g/mol
Exact Mass968.78
IUPAC Name2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide
SMILESCCN(C(=O)CC1(C)CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)CCC(C)C[C@@H](C(=O)N3CCC(C)(CC(=O)N(C)CCC(C)C)CC3)N3CCN[C@@H](CC(C)C)C3=O)C2=O)CC1)C(C)C
InChIInChI=1S/C55H100N8O6/c1-15-61(41(8)9)49(65)37-55(13)21-28-59(29-22-55)52(68)46(33-40(6)7)62-30-24-57-45(51(62)67)34-42(10)16-17-43(11)35-47(63-31-23-56-44(50(63)66)32-39(4)5)53(69)60-26-19-54(12,20-27-60)36-48(64)58(14)25-18-38(2)3/h38-47,56-57H,15-37H2,1-14H3/t42?,43?,44-,45-,46-,47-/m0/s1
InChIKeyUKLKQGXSQJHMDL-XQGYHXJLSA-N
XLogP7.05
TPSA145.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.45
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide with MolForge

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Related Compounds

4-[(1R,3AS,10AR,10BS)-2-Acetyldecahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL]-N-[2-(4-ethyl-1-piperazinyl)ethyl]butanamide
CID 110195859
4-[(1R,3AS,10AR,10BS)-2-Acetyldecahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL]-N-[2-(1-piperidinyl)ethyl]butanamide
CID 110195814
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-(4-methylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
CID 134804454
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
CID 134804510
N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
CID 134804518
N-[(2R)-butan-2-yl]-2-[(3R)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetamide
CID 53683610
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
N,2,2-tris(1-methylpiperidin-4-yl)tetradecanamide
CID 57024859
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide
CID 59505508
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethyl-3-azaspiro[5.5]undecane-9-carboxamide
CID 70846821
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-azaspiro[5.5]undecane-9-carboxamide
CID 89603388

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide (CID 172611579) is 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide is CCN(C(=O)CC1(C)CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)CCC(C)C[C@@H](C(=O)N3CCC(C)(CC(=O)N(C)CCC(C)C)CC3)N3CCN[C@@H](CC(C)C)C3=O)C2=O)CC1)C(C)C.
What is the InChIKey of 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide?
The InChIKey is UKLKQGXSQJHMDL-XQGYHXJLSA-N. The full InChI is InChI=1S/C55H100N8O6/c1-15-61(41(8)9)49(65)37-55(13)21-28-59(29-22-55)52(68)46(33-40(6)7)62-30-24-57-45(51(62)67)34-42(10)16-17-43(11)35-47(63-31-23-56-44(50(63)66)32-39(4)5)53(69)60-26-19-54(12,20-27-60)36-48(64)58(14)25-18-38(2)3/h38-47,56-57H,15-37H2,1-14H3/t42?,43?,44-,45-,46-,47-/m0/s1.
What are the key properties of 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide?
2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide has a molecular weight of 969.45 g/mol, XLogP of 7.05, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]-4-methylpiperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 172611579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).