6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide

C15H32N4O2S — CID 18337282

IUPAC6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide
SMILESCNC(=O)C(CCCCN)NC(=O)N(CCS)CCC(C)C
InChIInChI=1S/C15H32N4O2S/c1-12(2)7-9-19(10-11-22)15(21)18-13(14(20)17-3)6-4-5-8-16/h12-13,22H,4-11,16H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyTXOCHWAYJQTKCS-UHFFFAOYSA-N
MW332.51 g/mol
LogP1.22
Rot. Bonds11

About 6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide

6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide (PubChem CID 18337282) has the molecular formula C15H32N4O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is 6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide.

Molecular Properties

Compound Name6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide
PubChem CID18337282
Molecular FormulaC15H32N4O2S
Molecular Weight332.51 g/mol
Exact Mass332.22
IUPAC Name6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide
SMILESCNC(=O)C(CCCCN)NC(=O)N(CCS)CCC(C)C
InChIInChI=1S/C15H32N4O2S/c1-12(2)7-9-19(10-11-22)15(21)18-13(14(20)17-3)6-4-5-8-16/h12-13,22H,4-11,16H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyTXOCHWAYJQTKCS-UHFFFAOYSA-N
XLogP1.22
TPSA87.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-amino-N-[6-amino-1-(methylamino)-1-oxohexan-2-yl]-2-methylhexanamide
CID 178053261
2-[(6-amino-2-methylhexanoyl)amino]-N-methylheptanamide
CID 134332050
(2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107870556
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[6-amino-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylhexanamide
CID 59979804
5-amino-2-methyl-N-(7-methyloctyl)pentanamide
CID 104684762
(2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide
CID 22879624
S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate
CID 22722892
(2S)-6-amino-2-(3-azidopropanoylamino)-N-methylhexanamide
CID 146234106
N-[6-amino-1-[[1-[[1-[[1-[[6-amino-1-[[4-methyl-1-[[1-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide
CID 20670494
N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide
CID 58811054
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 22704271

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide?
The IUPAC name of 6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide (CID 18337282) is 6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide.
What is the SMILES notation for 6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide?
The canonical SMILES for 6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide is CNC(=O)C(CCCCN)NC(=O)N(CCS)CCC(C)C.
What is the InChIKey of 6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide?
The InChIKey is TXOCHWAYJQTKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2S/c1-12(2)7-9-19(10-11-22)15(21)18-13(14(20)17-3)6-4-5-8-16/h12-13,22H,4-11,16H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of 6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide?
6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide has a molecular weight of 332.51 g/mol, XLogP of 1.22, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide is sourced from PubChem (CID 18337282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).