(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

C24H32N3O2+ — CID 7096437

IUPAC(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C24H31N3O2/c1-4-16(2)22(24(29)26-17(3)18-10-6-5-7-11-18)27-23(28)21-14-19-12-8-9-13-20(19)15-25-21/h5-13,16-17,21-22,25H,4,14-15H2,1-3H3,(H,26,29)(H,27,28)/p+1/t16-,17-,21+,22+/m1/s1
InChIKeyOILOJSRFFAWWFA-YAKVFXAGSA-O
MW394.54 g/mol
LogP2.08
Rot. Bonds7

About (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (PubChem CID 7096437) has the molecular formula C24H32N3O2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
PubChem CID7096437
Molecular FormulaC24H32N3O2+
Molecular Weight394.54 g/mol
Exact Mass394.25
IUPAC Name(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C24H31N3O2/c1-4-16(2)22(24(29)26-17(3)18-10-6-5-7-11-18)27-23(28)21-14-19-12-8-9-13-20(19)15-25-21/h5-13,16-17,21-22,25H,4,14-15H2,1-3H3,(H,26,29)(H,27,28)/p+1/t16-,17-,21+,22+/m1/s1
InChIKeyOILOJSRFFAWWFA-YAKVFXAGSA-O
XLogP2.08
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7553770
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7632057
(3S)-N-[(2R)-4-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 8015835
(3R)-N-[(2S,3S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894639
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7096438
(3S)-N-[(2R,3S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40956690
2-(3,3-dimethylbutanoylamino)-3-methyl-N-(1-phenylethyl)pentanamide
CID 42703986
3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4965531
3-methyl-2-[(2-phenoxyacetyl)amino]-N-(1-phenylethyl)pentanamide
CID 42703989
(3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7583584
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7632058
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The IUPAC name of (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (CID 7096437) is (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The InChIKey is OILOJSRFFAWWFA-YAKVFXAGSA-O. The full InChI is InChI=1S/C24H31N3O2/c1-4-16(2)22(24(29)26-17(3)18-10-6-5-7-11-18)27-23(28)21-14-19-12-8-9-13-20(19)15-25-21/h5-13,16-17,21-22,25H,4,14-15H2,1-3H3,(H,26,29)(H,27,28)/p+1/t16-,17-,21+,22+/m1/s1.
What are the key properties of (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is sourced from PubChem (CID 7096437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).