[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C48H69N7O9 — CID 11578806

About [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]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-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11578806) has the molecular formula C48H69N7O9 and a molecular weight of 888.12 g/mol. Its IUPAC name is [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]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-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 11578806
• Molecular Formula: C48H69N7O9
• Molecular Weight: 888.12 g/mol
• Exact Mass: 887.52
• IUPAC Name: [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC1(C)CC(=O)N(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@H]2C(=O)NC(CC2CC2)C(=O)C(=O)NC2CC2)C2(C)CCCCC2)C(C)(C)C)C(=O)C1
• InChI: InChI=1S/C48H69N7O9/c1-46(2,3)36(28-55-37(56)24-47(4,5)25-38(55)57)51-44(62)52-40(48(6)19-10-7-11-20-48)43(61)54-27-33(64-45(63)53-21-18-30-12-8-9-13-31(30)26-53)23-35(54)41(59)50-34(22-29-14-15-29)39(58)42(60)49-32-16-17-32/h8-9,12-13,29,32-36,40H,7,10-11,14-28H2,1-6H3,(H,49,60)(H,50,59)(H2,51,52,62)/t33-,34?,35+,36-,40-/m1/s1
• InChIKey: ACCIBLDMJOGOJD-ISBNFFMNSA-N
• XLogP: 4.51
• TPSA: 203.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	888.12
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]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-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11578806) is [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]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-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]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-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1(C)CC(=O)N(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@H]2C(=O)NC(CC2CC2)C(=O)C(=O)NC2CC2)C2(C)CCCCC2)C(C)(C)C)C(=O)C1.

What is the InChIKey of [(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is ACCIBLDMJOGOJD-ISBNFFMNSA-N. The full InChI is InChI=1S/C48H69N7O9/c1-46(2,3)36(28-55-37(56)24-47(4,5)25-38(55)57)51-44(62)52-40(48(6)19-10-7-11-20-48)43(61)54-27-33(64-45(63)53-21-18-30-12-8-9-13-31(30)26-53)23-35(54)41(59)50-34(22-29-14-15-29)39(58)42(60)49-32-16-17-32/h8-9,12-13,29,32-36,40H,7,10-11,14-28H2,1-6H3,(H,49,60)(H,50,59)(H2,51,52,62)/t33-,34?,35+,36-,40-/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-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]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-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 888.12 g/mol, XLogP of 4.51, 14 rotatable bonds, 4 hydrogen bond donors, and 9 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-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11578806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).