(2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride

C18H36ClN11OS — CID 162178314

IUPAC(2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@@H](Nc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1)C(N)=O.Cl
InChIInChI=1S/C18H35N11OS.ClH/c1-31-3-2-14(15(23)30)24-16-25-17(28-6-10(19)4-11(20)7-28)27-18(26-16)29-8-12(21)5-13(22)9-29;/h10-14H,2-9,19-22H2,1H3,(H2,23,30)(H,24,25,26,27);1H/t10-,11+,12-,13+,14-;/m1./s1
InChIKeyKJKWNSGXHIWBER-KWEOQJDUSA-N
MW490.08 g/mol
LogP-1.96
Rot. Bonds8

About (2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride

(2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 162178314) has the molecular formula C18H36ClN11OS and a molecular weight of 490.08 g/mol. Its IUPAC name is (2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID162178314
Molecular FormulaC18H36ClN11OS
Molecular Weight490.08 g/mol
Exact Mass489.25
IUPAC Name(2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@@H](Nc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1)C(N)=O.Cl
InChIInChI=1S/C18H35N11OS.ClH/c1-31-3-2-14(15(23)30)24-16-25-17(28-6-10(19)4-11(20)7-28)27-18(26-16)29-8-12(21)5-13(22)9-29;/h10-14H,2-9,19-22H2,1H3,(H2,23,30)(H,24,25,26,27);1H/t10-,11+,12-,13+,14-;/m1./s1
InChIKeyKJKWNSGXHIWBER-KWEOQJDUSA-N
XLogP-1.96
TPSA204.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.08
LogP ≤ 5-1.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 58865845
(2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one
CID 97265009
6-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide
CID 21104225
1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 58949345
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one
CID 96556968
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
CID 71087872
N-cyclopentyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 71703934
2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 71705348
(2R)-2-(3-cyclohexylpropylamino)-4-methylsulfanylbutanamide
CID 70436273
N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide
CID 21104222
[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid
CID 75241670
4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide
CID 23177233

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride (CID 162178314) is (2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@@H](Nc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1)C(N)=O.Cl.
What is the InChIKey of (2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is KJKWNSGXHIWBER-KWEOQJDUSA-N. The full InChI is InChI=1S/C18H35N11OS.ClH/c1-31-3-2-14(15(23)30)24-16-25-17(28-6-10(19)4-11(20)7-28)27-18(26-16)29-8-12(21)5-13(22)9-29;/h10-14H,2-9,19-22H2,1H3,(H2,23,30)(H,24,25,26,27);1H/t10-,11+,12-,13+,14-;/m1./s1.
What are the key properties of (2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride?
(2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 490.08 g/mol, XLogP of -1.96, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 162178314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).