6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide

C22H44N4O4S — CID 123314330

IUPAC6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide
SMILESCC(C)CCOC(C)(C)CCCNC(=O)CSCCC(=O)NC(CCCCN)C(N)=O
InChIInChI=1S/C22H44N4O4S/c1-17(2)9-14-30-22(3,4)11-7-13-25-20(28)16-31-15-10-19(27)26-18(21(24)29)8-5-6-12-23/h17-18H,5-16,23H2,1-4H3,(H2,24,29)(H,25,28)(H,26,27)
InChIKeyUUUBUNZPIFATSR-UHFFFAOYSA-N
MW460.69 g/mol
LogP1.95
Rot. Bonds19

About 6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide

6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide (PubChem CID 123314330) has the molecular formula C22H44N4O4S and a molecular weight of 460.69 g/mol. Its IUPAC name is 6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide.

Molecular Properties

Compound Name6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide
PubChem CID123314330
Molecular FormulaC22H44N4O4S
Molecular Weight460.69 g/mol
Exact Mass460.31
IUPAC Name6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide
SMILESCC(C)CCOC(C)(C)CCCNC(=O)CSCCC(=O)NC(CCCCN)C(N)=O
InChIInChI=1S/C22H44N4O4S/c1-17(2)9-14-30-22(3,4)11-7-13-25-20(28)16-31-15-10-19(27)26-18(21(24)29)8-5-6-12-23/h17-18H,5-16,23H2,1-4H3,(H2,24,29)(H,25,28)(H,26,27)
InChIKeyUUUBUNZPIFATSR-UHFFFAOYSA-N
XLogP1.95
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.69
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide with MolForge

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Related Compounds

12-amino-N-[6-amino-1-[[12-[[6-amino-1-[[12-[(1,6-diamino-1-oxohexan-2-yl)amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 25144019
8-amino-N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]octanamide
CID 71591729
11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 174271229
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
N-[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 53325952
tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate
CID 123571576
12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide
CID 25143771
11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 174154873
(2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
CID 145216291
N-[6-amino-1-[[6-amino-1-[[10-[[6-amino-1-[[6-amino-1-[[10-[(1,6-diamino-1-oxohexan-2-yl)amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591895
N-[6-amino-1-[[6-amino-1-[[8-[[6-amino-1-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591923
2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide
CID 144955525

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide?
The IUPAC name of 6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide (CID 123314330) is 6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide.
What is the SMILES notation for 6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide?
The canonical SMILES for 6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide is CC(C)CCOC(C)(C)CCCNC(=O)CSCCC(=O)NC(CCCCN)C(N)=O.
What is the InChIKey of 6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide?
The InChIKey is UUUBUNZPIFATSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O4S/c1-17(2)9-14-30-22(3,4)11-7-13-25-20(28)16-31-15-10-19(27)26-18(21(24)29)8-5-6-12-23/h17-18H,5-16,23H2,1-4H3,(H2,24,29)(H,25,28)(H,26,27).
What are the key properties of 6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide?
6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide has a molecular weight of 460.69 g/mol, XLogP of 1.95, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3-[2-[[4-methyl-4-(3-methylbutoxy)pentyl]amino]-2-oxoethyl]sulfanylpropanoylamino]hexanamide is sourced from PubChem (CID 123314330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).