(2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C36H52N6O7 — CID 68761856

About (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 68761856) has the molecular formula C36H52N6O7 and a molecular weight of 680.85 g/mol. Its IUPAC name is (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 68761856
• Molecular Formula: C36H52N6O7
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.39
• IUPAC Name: (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](Oc2nc(C)cc3cc(OC)ccc23)CN1C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C36H52N6O7/c1-10-11-26(28(43)31(45)38-22-12-13-22)39-30(44)27-18-24(49-32-25-15-14-23(48-9)17-21(25)16-20(2)37-32)19-42(27)33(46)29(35(3,4)5)40-34(47)41-36(6,7)8/h14-17,22,24,26-27,29H,10-13,18-19H2,1-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t24-,26?,27+,29?/m1/s1
• InChIKey: IPWMBHCHPPCVOA-AFVLNJMNSA-N
• XLogP: 3.55
• TPSA: 168.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 68761856) is (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H](Oc2nc(C)cc3cc(OC)ccc23)CN1C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is IPWMBHCHPPCVOA-AFVLNJMNSA-N. The full InChI is InChI=1S/C36H52N6O7/c1-10-11-26(28(43)31(45)38-22-12-13-22)39-30(44)27-18-24(49-32-25-15-14-23(48-9)17-21(25)16-20(2)37-32)19-42(27)33(46)29(35(3,4)5)40-34(47)41-36(6,7)8/h14-17,22,24,26-27,29H,10-13,18-19H2,1-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t24-,26?,27+,29?/m1/s1.

What are the key properties of (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 680.85 g/mol, XLogP of 3.55, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 68761856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).