(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride

C34H47Cl2N5O4S2 — CID 161250270

IUPAC(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride
SMILESCC(C)C[C@@H](CS(=O)(=O)Cc1cnc2ccccc2c1)NCC#N.CC(C)C[C@H](N)CS(=O)(=O)Cc1cnc2ccccc2c1.Cl.Cl
InChIInChI=1S/C18H23N3O2S.C16H22N2O2S.2ClH/c1-14(2)9-17(20-8-7-19)13-24(22,23)12-15-10-16-5-3-4-6-18(16)21-11-15;1-12(2)7-15(17)11-21(19,20)10-13-8-14-5-3-4-6-16(14)18-9-13;;/h3-6,10-11,14,17,20H,8-9,12-13H2,1-2H3;3-6,8-9,12,15H,7,10-11,17H2,1-2H3;2*1H/t17-;15-;;/m00../s1
InChIKeyVBEFGPBMWYXHBP-DNLAOJGISA-N
MW724.82 g/mol
LogP6.04
Rot. Bonds14

About (2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride

(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride (PubChem CID 161250270) has the molecular formula C34H47Cl2N5O4S2 and a molecular weight of 724.82 g/mol. Its IUPAC name is (2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride.

Molecular Properties

Compound Name(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride
PubChem CID161250270
Molecular FormulaC34H47Cl2N5O4S2
Molecular Weight724.82 g/mol
Exact Mass723.24
IUPAC Name(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride
SMILESCC(C)C[C@@H](CS(=O)(=O)Cc1cnc2ccccc2c1)NCC#N.CC(C)C[C@H](N)CS(=O)(=O)Cc1cnc2ccccc2c1.Cl.Cl
InChIInChI=1S/C18H23N3O2S.C16H22N2O2S.2ClH/c1-14(2)9-17(20-8-7-19)13-24(22,23)12-15-10-16-5-3-4-6-18(16)21-11-15;1-12(2)7-15(17)11-21(19,20)10-13-8-14-5-3-4-6-16(14)18-9-13;;/h3-6,10-11,14,17,20H,8-9,12-13H2,1-2H3;3-6,8-9,12,15H,7,10-11,17H2,1-2H3;2*1H/t17-;15-;;/m00../s1
InChIKeyVBEFGPBMWYXHBP-DNLAOJGISA-N
XLogP6.04
TPSA155.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.82
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride?
The IUPAC name of (2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride (CID 161250270) is (2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride.
What is the SMILES notation for (2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride?
The canonical SMILES for (2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride is CC(C)C[C@@H](CS(=O)(=O)Cc1cnc2ccccc2c1)NCC#N.CC(C)C[C@H](N)CS(=O)(=O)Cc1cnc2ccccc2c1.Cl.Cl.
What is the InChIKey of (2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride?
The InChIKey is VBEFGPBMWYXHBP-DNLAOJGISA-N. The full InChI is InChI=1S/C18H23N3O2S.C16H22N2O2S.2ClH/c1-14(2)9-17(20-8-7-19)13-24(22,23)12-15-10-16-5-3-4-6-18(16)21-11-15;1-12(2)7-15(17)11-21(19,20)10-13-8-14-5-3-4-6-16(14)18-9-13;;/h3-6,10-11,14,17,20H,8-9,12-13H2,1-2H3;3-6,8-9,12,15H,7,10-11,17H2,1-2H3;2*1H/t17-;15-;;/m00../s1.
What are the key properties of (2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride?
(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride has a molecular weight of 724.82 g/mol, XLogP of 6.04, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-amine;2-[[(2S)-4-methyl-1-(quinolin-3-ylmethylsulfonyl)pentan-2-yl]amino]acetonitrile;dihydrochloride is sourced from PubChem (CID 161250270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).