(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C24H32ClN3O2S — CID 52995227

IUPAC(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C24H31N3O2S.ClH/c1-16(2)17-8-10-20(11-9-17)26-23(28)21(12-13-30-3)27-24(29)22-14-18-6-4-5-7-19(18)15-25-22;/h4-11,16,21-22,25H,12-15H2,1-3H3,(H,26,28)(H,27,29);1H/t21-,22-;/m0./s1
InChIKeyPXHKPGBXWAINCO-VROPFNGYSA-N
MW462.06 g/mol
LogP4.12
Rot. Bonds8

About (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 52995227) has the molecular formula C24H32ClN3O2S and a molecular weight of 462.06 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID52995227
Molecular FormulaC24H32ClN3O2S
Molecular Weight462.06 g/mol
Exact Mass461.19
IUPAC Name(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C24H31N3O2S.ClH/c1-16(2)17-8-10-20(11-9-17)26-23(28)21(12-13-30-3)27-24(29)22-14-18-6-4-5-7-19(18)15-25-22;/h4-11,16,21-22,25H,12-15H2,1-3H3,(H,26,28)(H,27,29);1H/t21-,22-;/m0./s1
InChIKeyPXHKPGBXWAINCO-VROPFNGYSA-N
XLogP4.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.06
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride with MolForge

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Related Compounds

(3S)-N-[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995216
(3R)-N-[(2R)-1-(3,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40745189
(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 104909362
N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75063801
(3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667703
N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667457
(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7633446
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966856
N-[4-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903692
(3R)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40805767
(3R)-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40818190
(3S)-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7620882

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 52995227) is (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc(C(C)C)cc1.Cl.
What is the InChIKey of (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is PXHKPGBXWAINCO-VROPFNGYSA-N. The full InChI is InChI=1S/C24H31N3O2S.ClH/c1-16(2)17-8-10-20(11-9-17)26-23(28)21(12-13-30-3)27-24(29)22-14-18-6-4-5-7-19(18)15-25-22;/h4-11,16,21-22,25H,12-15H2,1-3H3,(H,26,28)(H,27,29);1H/t21-,22-;/m0./s1.
What are the key properties of (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 462.06 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 52995227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).