[(3R,5S)-5-[(4-amino-1-cyclopropyl-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] carbamate

C36H57N7O9 — CID 143361311

About [(3R,5S)-5-[(4-amino-1-cyclopropyl-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] carbamate

[(3R,5S)-5-[(4-amino-1-cyclopropyl-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] carbamate (PubChem CID 143361311) has the molecular formula C36H57N7O9 and a molecular weight of 731.89 g/mol. Its IUPAC name is [(3R,5S)-5-[(4-amino-1-cyclopropyl-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] carbamate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[(4-amino-1-cyclopropyl-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] carbamate
• PubChem CID: 143361311
• Molecular Formula: C36H57N7O9
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.42
• IUPAC Name: [(3R,5S)-5-[(4-amino-1-cyclopropyl-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] carbamate
• SMILES: CC1(C)CC(=O)N(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H](OC(N)=O)C[C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C2(C)CCCCC2)C(C)(C)C)C(=O)C1
• InChI: InChI=1S/C36H57N7O9/c1-34(2,3)24(19-43-25(44)16-35(4,5)17-26(43)45)40-33(51)41-28(36(6)12-8-7-9-13-36)31(49)42-18-21(52-32(38)50)15-23(42)30(48)39-22(14-20-10-11-20)27(46)29(37)47/h20-24,28H,7-19H2,1-6H3,(H2,37,47)(H2,38,50)(H,39,48)(H2,40,41,51)/t21-,22?,23+,24-,28-/m1/s1
• InChIKey: LAFWLZHWUMIZJE-RYQIKHRDSA-N
• XLogP: 1.62
• TPSA: 240.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	5
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-[(4-amino-1-cyclopropyl-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] carbamate?

The IUPAC name of [(3R,5S)-5-[(4-amino-1-cyclopropyl-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] carbamate (CID 143361311) is [(3R,5S)-5-[(4-amino-1-cyclopropyl-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] carbamate.

What is the SMILES notation for [(3R,5S)-5-[(4-amino-1-cyclopropyl-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] carbamate?

The canonical SMILES for [(3R,5S)-5-[(4-amino-1-cyclopropyl-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] carbamate is CC1(C)CC(=O)N(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H](OC(N)=O)C[C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C2(C)CCCCC2)C(C)(C)C)C(=O)C1.

What is the InChIKey of [(3R,5S)-5-[(4-amino-1-cyclopropyl-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] carbamate?

The InChIKey is LAFWLZHWUMIZJE-RYQIKHRDSA-N. The full InChI is InChI=1S/C36H57N7O9/c1-34(2,3)24(19-43-25(44)16-35(4,5)17-26(43)45)40-33(51)41-28(36(6)12-8-7-9-13-36)31(49)42-18-21(52-32(38)50)15-23(42)30(48)39-22(14-20-10-11-20)27(46)29(37)47/h20-24,28H,7-19H2,1-6H3,(H2,37,47)(H2,38,50)(H,39,48)(H2,40,41,51)/t21-,22?,23+,24-,28-/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-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate?

[(3R,5S)-5-[(4-amino-1-cyclopropyl-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] carbamate has a molecular weight of 731.89 g/mol, XLogP of 1.62, 13 rotatable bonds, 5 hydrogen bond donors, and 9 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-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 143361311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).