2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one

C32H67N5O4 — CID 144530213

IUPAC2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one
SMILESCNCCCCC(NC(C)(C)C(=O)C(CCCCNC)NC)C(=O)C(C)(C)NCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C32H67N5O4/c1-29(2,40-12)20-24-41-30(3,4)19-23-36-31(5,6)28(39)26(18-14-16-22-34-10)37-32(7,8)27(38)25(35-11)17-13-15-21-33-9/h25-26,33-37H,13-24H2,1-12H3
InChIKeyKONLWPCFGQXTFR-UHFFFAOYSA-N
MW585.92 g/mol
LogP3.60
Rot. Bonds26

About 2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one

2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one (PubChem CID 144530213) has the molecular formula C32H67N5O4 and a molecular weight of 585.92 g/mol. Its IUPAC name is 2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one.

Molecular Properties

Compound Name2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one
PubChem CID144530213
Molecular FormulaC32H67N5O4
Molecular Weight585.92 g/mol
Exact Mass585.52
IUPAC Name2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one
SMILESCNCCCCC(NC(C)(C)C(=O)C(CCCCNC)NC)C(=O)C(C)(C)NCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C32H67N5O4/c1-29(2,40-12)20-24-41-30(3,4)19-23-36-31(5,6)28(39)26(18-14-16-22-34-10)37-32(7,8)27(38)25(35-11)17-13-15-21-33-9/h25-26,33-37H,13-24H2,1-12H3
InChIKeyKONLWPCFGQXTFR-UHFFFAOYSA-N
XLogP3.60
TPSA112.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.92
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one 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

4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one
CID 89412076
(2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide
CID 163596599
2-[4-(2,6-dimethylheptan-2-yloxy)-2-methylbutan-2-yl]oxy-N-methylethanamine
CID 156868941
methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate
CID 106666689
tert-butyl 2,6-bis(methylamino)hexanoate
CID 59397454
(3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide
CID 138534379
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one
CID 88565171
(3-methoxy-3-methylbutyl) 2-(methylamino)butanoate
CID 106666081
ethane;[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-methylcarbamate
CID 143339482
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one?
The IUPAC name of 2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one (CID 144530213) is 2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one.
What is the SMILES notation for 2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one?
The canonical SMILES for 2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one is CNCCCCC(NC(C)(C)C(=O)C(CCCCNC)NC)C(=O)C(C)(C)NCCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one?
The InChIKey is KONLWPCFGQXTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H67N5O4/c1-29(2,40-12)20-24-41-30(3,4)19-23-36-31(5,6)28(39)26(18-14-16-22-34-10)37-32(7,8)27(38)25(35-11)17-13-15-21-33-9/h25-26,33-37H,13-24H2,1-12H3.
What are the key properties of 2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one?
2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one has a molecular weight of 585.92 g/mol, XLogP of 3.60, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one is sourced from PubChem (CID 144530213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).