[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H50N6O8 — CID 143142085

About [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 143142085) has the molecular formula C37H50N6O8 and a molecular weight of 706.84 g/mol. Its IUPAC name is [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 143142085
• Molecular Formula: C37H50N6O8
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.37
• IUPAC Name: [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C=C(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C(=O)C1CC1
• InChI: InChI=1S/C37H50N6O8/c1-20(2)28(29(44)23-12-13-23)40-35(49)41-31(37(3,4)5)34(48)43-19-25(51-36(50)42-15-14-22-8-6-7-9-24(22)18-42)17-27(43)33(47)39-26(16-21-10-11-21)30(45)32(38)46/h6-9,21,23,25-28,31H,1,10-19H2,2-5H3,(H2,38,46)(H,39,47)(H2,40,41,49)/t25-,26?,27+,28+,31-/m1/s1
• InChIKey: YESIOYIRVSAAFF-MGHKHATHSA-N
• XLogP: 2.13
• TPSA: 197.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 143142085) is [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is C=C(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C(=O)C1CC1.

What is the InChIKey of [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is YESIOYIRVSAAFF-MGHKHATHSA-N. The full InChI is InChI=1S/C37H50N6O8/c1-20(2)28(29(44)23-12-13-23)40-35(49)41-31(37(3,4)5)34(48)43-19-25(51-36(50)42-15-14-22-8-6-7-9-24(22)18-42)17-27(43)33(47)39-26(16-21-10-11-21)30(45)32(38)46/h6-9,21,23,25-28,31H,1,10-19H2,2-5H3,(H2,38,46)(H,39,47)(H2,40,41,49)/t25-,26?,27+,28+,31-/m1/s1.

What are the key properties of [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 706.84 g/mol, XLogP of 2.13, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 143142085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).