[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] carbamate

C33H57N7O8 — CID 143361507

About [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] carbamate

[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] carbamate (PubChem CID 143361507) has the molecular formula C33H57N7O8 and a molecular weight of 679.86 g/mol. Its IUPAC name is [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]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-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] carbamate
• PubChem CID: 143361507
• Molecular Formula: C33H57N7O8
• Molecular Weight: 679.86 g/mol
• Exact Mass: 679.43
• IUPAC Name: [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] carbamate
• SMILES: CC1(C)CCN(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)C(C)(C)C)C(C)(C)C)C(O)C1
• InChI: InChI=1S/C33H57N7O8/c1-31(2,3)22(17-39-12-11-33(7,8)15-23(39)41)37-30(47)38-25(32(4,5)6)28(45)40-16-19(48-29(35)46)14-21(40)27(44)36-20(13-18-9-10-18)24(42)26(34)43/h18-23,25,41H,9-17H2,1-8H3,(H2,34,43)(H2,35,46)(H,36,44)(H2,37,38,47)/t19-,20?,21+,22-,23?,25-/m1/s1
• InChIKey: KCLIJGPIVJPVOG-OFJQUTIBSA-N
• XLogP: 0.96
• TPSA: 226.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.86
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]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-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] carbamate (CID 143361507) is [(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]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-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]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-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] carbamate is CC1(C)CCN(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)C(C)(C)C)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-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] carbamate?

The InChIKey is KCLIJGPIVJPVOG-OFJQUTIBSA-N. The full InChI is InChI=1S/C33H57N7O8/c1-31(2,3)22(17-39-12-11-33(7,8)15-23(39)41)37-30(47)38-25(32(4,5)6)28(45)40-16-19(48-29(35)46)14-21(40)27(44)36-20(13-18-9-10-18)24(42)26(34)43/h18-23,25,41H,9-17H2,1-8H3,(H2,34,43)(H2,35,46)(H,36,44)(H2,37,38,47)/t19-,20?,21+,22-,23?,25-/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-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] carbamate?

[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] carbamate has a molecular weight of 679.86 g/mol, XLogP of 0.96, 12 rotatable bonds, 6 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-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 143361507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).