(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C21H31N3O2S — CID 7633446

IUPAC(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1
InChIInChI=1S/C21H31N3O2S/c1-27-12-11-18(20(25)23-17-9-3-2-4-10-17)24-21(26)19-13-15-7-5-6-8-16(15)14-22-19/h5-8,17-19,22H,2-4,9-14H2,1H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1
InChIKeyOYIKPUCXVYXDHK-OALUTQOASA-N
MW389.57 g/mol
LogP2.39
Rot. Bonds7

About (3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 7633446) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID7633446
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1
InChIInChI=1S/C21H31N3O2S/c1-27-12-11-18(20(25)23-17-9-3-2-4-10-17)24-21(26)19-13-15-7-5-6-8-16(15)14-22-19/h5-8,17-19,22H,2-4,9-14H2,1H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1
InChIKeyOYIKPUCXVYXDHK-OALUTQOASA-N
XLogP2.39
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(2R)-1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44668197
(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 104909362
(3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667214
(3R)-N-[(2R)-1-(3,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40745189
(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
(3S)-N-[(2R,3R)-1-(cyclohexylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 26909904
N-(1-cyclohexylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62407046
(3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994169
N-[1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4967053
N-(1-cyclohexylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279812
(3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39354597
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 7633446) is (3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1.
What is the InChIKey of (3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is OYIKPUCXVYXDHK-OALUTQOASA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-27-12-11-18(20(25)23-17-9-3-2-4-10-17)24-21(26)19-13-15-7-5-6-8-16(15)14-22-19/h5-8,17-19,22H,2-4,9-14H2,1H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 389.57 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 7633446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).