(2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid

C29H40N4O6 — CID 69031112

About (2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid (PubChem CID 69031112) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is (2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid
• PubChem CID: 69031112
• Molecular Formula: C29H40N4O6
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: (2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2c(O[C@H]3C[C@@H](C(=O)O)N(C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C3)nc(C3CC3)cc2c1
• InChI: InChI=1S/C29H40N4O6/c1-28(2,3)23(31-27(37)32-29(4,5)6)25(34)33-15-19(14-22(33)26(35)36)39-24-20-11-10-18(38-7)12-17(20)13-21(30-24)16-8-9-16/h10-13,16,19,22-23H,8-9,14-15H2,1-7H3,(H,35,36)(H2,31,32,37)/t19-,22-,23?/m0/s1
• InChIKey: MEQQMLABXFNQKF-ZKZAAWJASA-N
• XLogP: 4.07
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid (CID 69031112) is (2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid is COc1ccc2c(O[C@H]3C[C@@H](C(=O)O)N(C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C3)nc(C3CC3)cc2c1.

What is the InChIKey of (2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid?

The InChIKey is MEQQMLABXFNQKF-ZKZAAWJASA-N. The full InChI is InChI=1S/C29H40N4O6/c1-28(2,3)23(31-27(37)32-29(4,5)6)25(34)33-15-19(14-22(33)26(35)36)39-24-20-11-10-18(38-7)12-17(20)13-21(30-24)16-8-9-16/h10-13,16,19,22-23H,8-9,14-15H2,1-7H3,(H,35,36)(H2,31,32,37)/t19-,22-,23?/m0/s1.

What are the key properties of (2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid?

(2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 540.66 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69031112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).