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

C38H54N6O8 — CID 143358467

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

[(5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 143358467) has the molecular formula C38H54N6O8 and a molecular weight of 722.88 g/mol. Its IUPAC name is [(5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 143358467
• Molecular Formula: C38H54N6O8
• Molecular Weight: 722.88 g/mol
• Exact Mass: 722.40
• IUPAC Name: [(5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC(OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)C1CC1
• InChI: InChI=1S/C38H54N6O8/c1-21(2)29(30(45)24-13-14-24)41-36(50)42-32(38(3,4)5)35(49)44-20-26(52-37(51)43-16-15-23-11-6-7-12-25(23)19-43)18-28(44)34(48)40-27(31(46)33(39)47)17-22-9-8-10-22/h6-7,11-12,21-22,24,26-29,32H,8-10,13-20H2,1-5H3,(H2,39,47)(H,40,48)(H2,41,42,50)/t26?,27?,28-,29-,32+/m0/s1
• InChIKey: GHQSNLXVMIALKP-FRWNNIPTSA-N
• XLogP: 2.60
• TPSA: 197.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.88
LogP ≤ 5	2.60
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 [(5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 143358467) is [(5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for [(5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC(OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)C1CC1.

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

The InChIKey is GHQSNLXVMIALKP-FRWNNIPTSA-N. The full InChI is InChI=1S/C38H54N6O8/c1-21(2)29(30(45)24-13-14-24)41-36(50)42-32(38(3,4)5)35(49)44-20-26(52-37(51)43-16-15-23-11-6-7-12-25(23)19-43)18-28(44)34(48)40-27(31(46)33(39)47)17-22-9-8-10-22/h6-7,11-12,21-22,24,26-29,32H,8-10,13-20H2,1-5H3,(H2,39,47)(H,40,48)(H2,41,42,50)/t26?,27?,28-,29-,32+/m0/s1.

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

[(5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 722.88 g/mol, XLogP of 2.60, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 143358467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).