(2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile

C23H32N4O3 — CID 24784916

IUPAC(2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc2c(c1)C(C(C)(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIInChI=1S/C23H32N4O3/c1-23(2,3)21-18-12-17(30-4)8-7-15(18)9-11-27(21)20(28)13-19(25)22(29)26-10-5-6-16(26)14-24/h7-8,12,16,19,21H,5-6,9-11,13,25H2,1-4H3/t16-,19-,21?/m0/s1
InChIKeyQJGWOQASKWIHQO-ZRAKIVDLSA-N
MW412.53 g/mol
LogP2.40
Rot. Bonds4

About (2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 24784916) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
PubChem CID24784916
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name(2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc2c(c1)C(C(C)(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIInChI=1S/C23H32N4O3/c1-23(2,3)21-18-12-17(30-4)8-7-15(18)9-11-27(21)20(28)13-19(25)22(29)26-10-5-6-16(26)14-24/h7-8,12,16,19,21H,5-6,9-11,13,25H2,1-4H3/t16-,19-,21?/m0/s1
InChIKeyQJGWOQASKWIHQO-ZRAKIVDLSA-N
XLogP2.40
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (CID 24784916) is (2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is COc1ccc2c(c1)C(C(C)(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is QJGWOQASKWIHQO-ZRAKIVDLSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-23(2,3)21-18-12-17(30-4)8-7-15(18)9-11-27(21)20(28)13-19(25)22(29)26-10-5-6-16(26)14-24/h7-8,12,16,19,21H,5-6,9-11,13,25H2,1-4H3/t16-,19-,21?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 412.53 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 24784916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).