(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride

C19H35Cl2N5OS — CID 154898545

IUPAC(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2.Cl.Cl
InChIInChI=1S/C19H33N5OS.2ClH/c1-26-11-8-18(20)19(25)21-13-15-12-17-14-23(9-5-10-24(17)22-15)16-6-3-2-4-7-16;;/h12,16,18H,2-11,13-14,20H2,1H3,(H,21,25);2*1H/t18-;;/m0../s1
InChIKeyNHJGPHOHSNUFRY-NTEVMMBTSA-N
MW452.50 g/mol
LogP2.96
Rot. Bonds7

About (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride

(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride (PubChem CID 154898545) has the molecular formula C19H35Cl2N5OS and a molecular weight of 452.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride
PubChem CID154898545
Molecular FormulaC19H35Cl2N5OS
Molecular Weight452.50 g/mol
Exact Mass451.19
IUPAC Name(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2.Cl.Cl
InChIInChI=1S/C19H33N5OS.2ClH/c1-26-11-8-18(20)19(25)21-13-15-12-17-14-23(9-5-10-24(17)22-15)16-6-3-2-4-7-16;;/h12,16,18H,2-11,13-14,20H2,1H3,(H,21,25);2*1H/t18-;;/m0../s1
InChIKeyNHJGPHOHSNUFRY-NTEVMMBTSA-N
XLogP2.96
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride (CID 154898545) is (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride is CSCC[C@H](N)C(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride?
The InChIKey is NHJGPHOHSNUFRY-NTEVMMBTSA-N. The full InChI is InChI=1S/C19H33N5OS.2ClH/c1-26-11-8-18(20)19(25)21-13-15-12-17-14-23(9-5-10-24(17)22-15)16-6-3-2-4-7-16;;/h12,16,18H,2-11,13-14,20H2,1H3,(H,21,25);2*1H/t18-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride?
(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride has a molecular weight of 452.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride is sourced from PubChem (CID 154898545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).