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

C23H30N3O2+ — CID 7553770

IUPAC(3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-15(2)21(23(28)25-16(3)17-9-5-4-6-10-17)26-22(27)20-13-18-11-7-8-12-19(18)14-24-20/h4-12,15-16,20-21,24H,13-14H2,1-3H3,(H,25,28)(H,26,27)/p+1/t16-,20-,21-/m0/s1
InChIKeyCMYPWYFYCZTSCH-NDXORKPFSA-O
MW380.51 g/mol
LogP1.69
Rot. Bonds6

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

(3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (PubChem CID 7553770) has the molecular formula C23H30N3O2+ and a molecular weight of 380.51 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
PubChem CID7553770
Molecular FormulaC23H30N3O2+
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name(3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-15(2)21(23(28)25-16(3)17-9-5-4-6-10-17)26-22(27)20-13-18-11-7-8-12-19(18)14-24-20/h4-12,15-16,20-21,24H,13-14H2,1-3H3,(H,25,28)(H,26,27)/p+1/t16-,20-,21-/m0/s1
InChIKeyCMYPWYFYCZTSCH-NDXORKPFSA-O
XLogP1.69
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-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,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7096437
(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
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7632057
(2R)-2-(iodoamino)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 88940035
(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-[[(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
(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)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7094991
3-fluoro-N-[3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]benzamide
CID 42703749
3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 23910468
(2S)-2-hydroxy-3-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 131853954

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The IUPAC name of (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) is (3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is CC(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)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The InChIKey is CMYPWYFYCZTSCH-NDXORKPFSA-O. The full InChI is InChI=1S/C23H29N3O2/c1-15(2)21(23(28)25-16(3)17-9-5-4-6-10-17)26-22(27)20-13-18-11-7-8-12-19(18)14-24-20/h4-12,15-16,20-21,24H,13-14H2,1-3H3,(H,25,28)(H,26,27)/p+1/t16-,20-,21-/m0/s1.
What are the key properties of (3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
(3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide has a molecular weight of 380.51 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is sourced from PubChem (CID 7553770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).