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

C41H58N6O8 — CID 58793684

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

[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58793684) has the molecular formula C41H58N6O8 and a molecular weight of 762.95 g/mol. Its IUPAC name is [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 58793684
• Molecular Formula: C41H58N6O8
• Molecular Weight: 762.95 g/mol
• Exact Mass: 762.43
• IUPAC Name: [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(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(=O)NC1CC1)C(C)(C)C)C(=O)C1CC1
• InChI: InChI=1S/C41H58N6O8/c1-40(2,3)33(31(48)25-13-14-25)44-38(53)45-34(41(4,5)6)37(52)47-22-28(55-39(54)46-18-17-24-9-7-8-10-26(24)21-46)20-30(47)35(50)43-29(19-23-11-12-23)32(49)36(51)42-27-15-16-27/h7-10,23,25,27-30,33-34H,11-22H2,1-6H3,(H,42,51)(H,43,50)(H2,44,45,53)/t28-,29?,30+,33-,34-/m1/s1
• InChIKey: FFAFXZGIGBXTLS-QZACLSPNSA-N
• XLogP: 3.39
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.95
LogP ≤ 5	3.39
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 [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58793684) is [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-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-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(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(=O)NC1CC1)C(C)(C)C)C(=O)C1CC1.

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

The InChIKey is FFAFXZGIGBXTLS-QZACLSPNSA-N. The full InChI is InChI=1S/C41H58N6O8/c1-40(2,3)33(31(48)25-13-14-25)44-38(53)45-34(41(4,5)6)37(52)47-22-28(55-39(54)46-18-17-24-9-7-8-10-26(24)21-46)20-30(47)35(50)43-29(19-23-11-12-23)32(49)36(51)42-27-15-16-27/h7-10,23,25,27-30,33-34H,11-22H2,1-6H3,(H,42,51)(H,43,50)(H2,44,45,53)/t28-,29?,30+,33-,34-/m1/s1.

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

[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 762.95 g/mol, XLogP of 3.39, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58793684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).