(3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid

C21H28N2O4 — CID 122112625

IUPAC(3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C21H28N2O4/c1-4-13(2)19(24)23-11-16-8-6-5-7-15(16)9-18(23)20(25)22-10-14(3)17(12-22)21(26)27/h5-8,13-14,17-18H,4,9-12H2,1-3H3,(H,26,27)/t13?,14-,17-,18?/m1/s1
InChIKeySOGMZXQGPKUWFC-KJUJZPGYSA-N
MW372.47 g/mol
LogP2.17
Rot. Bonds4

About (3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 122112625) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID122112625
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C21H28N2O4/c1-4-13(2)19(24)23-11-16-8-6-5-7-15(16)9-18(23)20(25)22-10-14(3)17(12-22)21(26)27/h5-8,13-14,17-18H,4,9-12H2,1-3H3,(H,26,27)/t13?,14-,17-,18?/m1/s1
InChIKeySOGMZXQGPKUWFC-KJUJZPGYSA-N
XLogP2.17
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one
CID 110921206
2-methyl-1-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 119540316
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864
2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 119350343
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 154744908
4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720034
2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60622927
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 56639309
N-(6-amino-3-pyridinyl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119515713

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 122112625) is (3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid is CCC(C)C(=O)N1Cc2ccccc2CC1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SOGMZXQGPKUWFC-KJUJZPGYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-4-13(2)19(24)23-11-16-8-6-5-7-15(16)9-18(23)20(25)22-10-14(3)17(12-22)21(26)27/h5-8,13-14,17-18H,4,9-12H2,1-3H3,(H,26,27)/t13?,14-,17-,18?/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).