(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

C33H39N5O3 — CID 166040428

About (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166040428) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 166040428
• Molecular Formula: C33H39N5O3
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.31
• IUPAC Name: (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@@H](O)CN2C#N)C(C(=O)NC2CCCCC2)c2cncc3ccccc23)cc1
• InChI: InChI=1S/C33H39N5O3/c1-33(2,3)23-13-15-25(16-14-23)38(32(41)29-17-26(39)20-37(29)21-34)30(31(40)36-24-10-5-4-6-11-24)28-19-35-18-22-9-7-8-12-27(22)28/h7-9,12-16,18-19,24,26,29-30,39H,4-6,10-11,17,20H2,1-3H3,(H,36,40)/t26-,29-,30?/m1/s1
• InChIKey: QGSZFHHCKVGRFK-LSIZHKAQSA-N
• XLogP: 4.97
• TPSA: 109.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166040428) is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@@H](O)CN2C#N)C(C(=O)NC2CCCCC2)c2cncc3ccccc23)cc1.

What is the InChIKey of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is QGSZFHHCKVGRFK-LSIZHKAQSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-33(2,3)23-13-15-25(16-14-23)38(32(41)29-17-26(39)20-37(29)21-34)30(31(40)36-24-10-5-4-6-11-24)28-19-35-18-22-9-7-8-12-27(22)28/h7-9,12-16,18-19,24,26,29-30,39H,4-6,10-11,17,20H2,1-3H3,(H,36,40)/t26-,29-,30?/m1/s1.

What are the key properties of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166040428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).