(3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

C24H32N3O3+ — CID 7094991

IUPAC(3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1
InChIInChI=1S/C24H31N3O3/c1-16(2)12-21(23(28)26-15-19-10-6-7-11-22(19)30-3)27-24(29)20-13-17-8-4-5-9-18(17)14-25-20/h4-11,16,20-21,25H,12-15H2,1-3H3,(H,26,28)(H,27,29)/p+1/t20-,21-/m0/s1
InChIKeyZDCGAEULNLJTAZ-SFTDATJTSA-O
MW410.54 g/mol
LogP1.53
Rot. Bonds8

About (3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

(3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (PubChem CID 7094991) has the molecular formula C24H32N3O3+ and a molecular weight of 410.54 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
PubChem CID7094991
Molecular FormulaC24H32N3O3+
Molecular Weight410.54 g/mol
Exact Mass410.24
IUPAC Name(3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1
InChIInChI=1S/C24H31N3O3/c1-16(2)12-21(23(28)26-15-19-10-6-7-11-22(19)30-3)27-24(29)20-13-17-8-4-5-9-18(17)14-25-20/h4-11,16,20-21,25H,12-15H2,1-3H3,(H,26,28)(H,27,29)/p+1/t20-,21-/m0/s1
InChIKeyZDCGAEULNLJTAZ-SFTDATJTSA-O
XLogP1.53
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(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-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7553470
N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966575
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7094005
(3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 51554893
(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-N,4-dimethylpentanamide
CID 94178980
(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-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40742954
methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
(2S)-2-chloro-N-[(2-methoxyphenyl)methyl]propanamide
CID 9291152
N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 7355074
(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]-4-methylpentanamide
CID 92661669

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (CID 7094991) is (3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is COc1ccccc1CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1.
What is the InChIKey of (3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The InChIKey is ZDCGAEULNLJTAZ-SFTDATJTSA-O. The full InChI is InChI=1S/C24H31N3O3/c1-16(2)12-21(23(28)26-15-19-10-6-7-11-22(19)30-3)27-24(29)20-13-17-8-4-5-9-18(17)14-25-20/h4-11,16,20-21,25H,12-15H2,1-3H3,(H,26,28)(H,27,29)/p+1/t20-,21-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
(3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is sourced from PubChem (CID 7094991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).