[2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate

C33H56N6O7 — CID 163833557

About [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate

[2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate (PubChem CID 163833557) has the molecular formula C33H56N6O7 and a molecular weight of 648.85 g/mol. Its IUPAC name is [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate
• PubChem CID: 163833557
• Molecular Formula: C33H56N6O7
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.42
• IUPAC Name: [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate
• SMILES: CC(C)C1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC(COC(=O)NCC2CC2)C(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C33H56N6O7/c1-18(2)21-14-23(28(42)36-22(13-19-9-10-19)25(40)27(34)41)39(16-21)29(43)26(33(6,7)8)38-30(44)37-24(32(3,4)5)17-46-31(45)35-15-20-11-12-20/h18-24,26H,9-17H2,1-8H3,(H2,34,41)(H,35,45)(H,36,42)(H2,37,38,44)/t21?,22?,23-,24?,26+/m0/s1
• InChIKey: OFTDKJFRZHOOPI-ANJYVJACSA-N
• XLogP: 2.46
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate?

The IUPAC name of [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate (CID 163833557) is [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate.

What is the SMILES notation for [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate?

The canonical SMILES for [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate is CC(C)C1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC(COC(=O)NCC2CC2)C(C)(C)C)C(C)(C)C)C1.

What is the InChIKey of [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate?

The InChIKey is OFTDKJFRZHOOPI-ANJYVJACSA-N. The full InChI is InChI=1S/C33H56N6O7/c1-18(2)21-14-23(28(42)36-22(13-19-9-10-19)25(40)27(34)41)39(16-21)29(43)26(33(6,7)8)38-30(44)37-24(32(3,4)5)17-46-31(45)35-15-20-11-12-20/h18-24,26H,9-17H2,1-8H3,(H2,34,41)(H,35,45)(H,36,42)(H2,37,38,44)/t21?,22?,23-,24?,26+/m0/s1.

What are the key properties of [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate?

[2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate has a molecular weight of 648.85 g/mol, XLogP of 2.46, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 163833557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).