ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate

C31H38N4O5S — CID 67568251

IUPACethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC(C)=CCN1C(=O)[C@H](Cc1cccc(C#N)c1)NS(=O)(=O)c1ccc2c(c1)CN(C(C)C)CC2
InChIInChI=1S/C31H38N4O5S/c1-5-40-31(37)29-15-22(4)11-14-35(29)30(36)28(17-23-7-6-8-24(16-23)19-32)33-41(38,39)27-10-9-25-12-13-34(21(2)3)20-26(25)18-27/h6-11,16,18,21,28-29,33H,5,12-15,17,20H2,1-4H3/t28-,29+/m0/s1
InChIKeyCSFURWDPMWLOEH-URLMMPGGSA-N
MW578.74 g/mol
LogP3.32
Rot. Bonds9

About ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate

ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 67568251) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID67568251
Molecular FormulaC31H38N4O5S
Molecular Weight578.74 g/mol
Exact Mass578.26
IUPAC Nameethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC(C)=CCN1C(=O)[C@H](Cc1cccc(C#N)c1)NS(=O)(=O)c1ccc2c(c1)CN(C(C)C)CC2
InChIInChI=1S/C31H38N4O5S/c1-5-40-31(37)29-15-22(4)11-14-35(29)30(36)28(17-23-7-6-8-24(16-23)19-32)33-41(38,39)27-10-9-25-12-13-34(21(2)3)20-26(25)18-27/h6-11,16,18,21,28-29,33H,5,12-15,17,20H2,1-4H3/t28-,29+/m0/s1
InChIKeyCSFURWDPMWLOEH-URLMMPGGSA-N
XLogP3.32
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 67568251) is ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate is CCOC(=O)[C@H]1CC(C)=CCN1C(=O)[C@H](Cc1cccc(C#N)c1)NS(=O)(=O)c1ccc2c(c1)CN(C(C)C)CC2.
What is the InChIKey of ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is CSFURWDPMWLOEH-URLMMPGGSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-5-40-31(37)29-15-22(4)11-14-35(29)30(36)28(17-23-7-6-8-24(16-23)19-32)33-41(38,39)27-10-9-25-12-13-34(21(2)3)20-26(25)18-27/h6-11,16,18,21,28-29,33H,5,12-15,17,20H2,1-4H3/t28-,29+/m0/s1.
What are the key properties of ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 578.74 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 67568251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).