2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide

C28H59N5O4 — CID 90367837

IUPAC2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide
SMILESCNCCCCC(NC(C)C(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)NCCOCCOC
InChIInChI=1S/C28H59N5O4/c1-22(25(34)23(33-28(5,6)7)14-11-13-17-31-27(2,3)4)32-24(15-10-12-16-29-8)26(35)30-18-19-37-21-20-36-9/h22-24,29,31-33H,10-21H2,1-9H3,(H,30,35)
InChIKeyDPBPKJDVDKLCSX-UHFFFAOYSA-N
MW529.81 g/mol
LogP2.39
Rot. Bonds22

About 2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide

2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide (PubChem CID 90367837) has the molecular formula C28H59N5O4 and a molecular weight of 529.81 g/mol. Its IUPAC name is 2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide.

Molecular Properties

Compound Name2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide
PubChem CID90367837
Molecular FormulaC28H59N5O4
Molecular Weight529.81 g/mol
Exact Mass529.46
IUPAC Name2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide
SMILESCNCCCCC(NC(C)C(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)NCCOCCOC
InChIInChI=1S/C28H59N5O4/c1-22(25(34)23(33-28(5,6)7)14-11-13-17-31-27(2,3)4)32-24(15-10-12-16-29-8)26(35)30-18-19-37-21-20-36-9/h22-24,29,31-33H,10-21H2,1-9H3,(H,30,35)
InChIKeyDPBPKJDVDKLCSX-UHFFFAOYSA-N
XLogP2.39
TPSA112.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.81
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide with MolForge

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Related Compounds

N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide
CID 88594378
N-[9-[2-[3-[2-[5,9-bis[2,6-bis(tert-butylamino)hexanoylamino]-4-oxononoxy]ethoxy]-2,2-bis[2-[5,9-bis[2,6-bis(tert-butylamino)hexanoylamino]-4-oxononoxy]ethoxymethyl]propoxy]ethoxy]-5-[2,6-bis(tert-butylamino)hexanoylamino]-6-oxononyl]-2,6-bis(tert-butylamino)hexanamide
CID 160873138
N-tert-butyl-4-[3-(2-methoxyethoxy)propoxy]butan-1-amine
CID 103406524
N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide
CID 157326761
N-[3-(2-methoxyethoxy)propyl]-2-methylpropan-2-amine
CID 62455424
N-[2-(2-methoxyethoxy)ethyl]-2-methylbutanamide
CID 59789572
methyl 6-[[2-[2-[2-[2-[[1-amino-2,6-bis[[2-[2-[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexylidene]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[2,6-bis[[2-[2-[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate
CID 58701325
N-[3-[3-(2-methoxyethoxy)propoxy]propyl]-2-methylpropan-2-amine
CID 103401793
(2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide
CID 146394059
N-tert-butyl-4-(4-methoxybutoxy)butan-1-amine
CID 138672241
3-chloro-N-[2-(2-methoxyethoxy)ethyl]-2-methylpropanamide
CID 62726665
(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 122701703

Frequently Asked Questions

What is the IUPAC name of 2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide?
The IUPAC name of 2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide (CID 90367837) is 2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide.
What is the SMILES notation for 2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide?
The canonical SMILES for 2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide is CNCCCCC(NC(C)C(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)NCCOCCOC.
What is the InChIKey of 2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide?
The InChIKey is DPBPKJDVDKLCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59N5O4/c1-22(25(34)23(33-28(5,6)7)14-11-13-17-31-27(2,3)4)32-24(15-10-12-16-29-8)26(35)30-18-19-37-21-20-36-9/h22-24,29,31-33H,10-21H2,1-9H3,(H,30,35).
What are the key properties of 2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide?
2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide has a molecular weight of 529.81 g/mol, XLogP of 2.39, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide is sourced from PubChem (CID 90367837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).