benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane

C34H55N5O7 — CID 143355279

About benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane

benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane (PubChem CID 143355279) has the molecular formula C34H55N5O7 and a molecular weight of 645.84 g/mol. Its IUPAC name is benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane.

Molecular Properties

• Compound Name: benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane
• PubChem CID: 143355279
• Molecular Formula: C34H55N5O7
• Molecular Weight: 645.84 g/mol
• Exact Mass: 645.41
• IUPAC Name: benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane
• SMILES: CC.CCC.C[C@@H]1CC(C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)C(NC(=O)NCC(=O)OCc2ccccc2)C(C)(C)C)C1
• InChI: InChI=1S/C29H41N5O7.C3H8.C2H6/c1-17-12-21(26(38)32-20(13-18-10-11-18)23(36)25(30)37)34(15-17)27(39)24(29(2,3)4)33-28(40)31-14-22(35)41-16-19-8-6-5-7-9-19;1-3-2;1-2/h5-9,17-18,20-21,24H,10-16H2,1-4H3,(H2,30,37)(H,32,38)(H2,31,33,40);3H2,1-2H3;1-2H3/t17-,20?,21?,24?;;/m1../s1
• InChIKey: NOZGUWVGNBXKSO-NVRCICNVSA-N
• XLogP: 3.46
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.84
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
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 benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane?

The IUPAC name of benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane (CID 143355279) is benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane.

What is the SMILES notation for benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane?

The canonical SMILES for benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane is CC.CCC.C[C@@H]1CC(C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)C(NC(=O)NCC(=O)OCc2ccccc2)C(C)(C)C)C1.

What is the InChIKey of benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane?

The InChIKey is NOZGUWVGNBXKSO-NVRCICNVSA-N. The full InChI is InChI=1S/C29H41N5O7.C3H8.C2H6/c1-17-12-21(26(38)32-20(13-18-10-11-18)23(36)25(30)37)34(15-17)27(39)24(29(2,3)4)33-28(40)31-14-22(35)41-16-19-8-6-5-7-9-19;1-3-2;1-2/h5-9,17-18,20-21,24H,10-16H2,1-4H3,(H2,30,37)(H,32,38)(H2,31,33,40);3H2,1-2H3;1-2H3/t17-,20?,21?,24?;;/m1../s1.

What are the key properties of benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane?

benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane has a molecular weight of 645.84 g/mol, XLogP of 3.46, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane is sourced from PubChem (CID 143355279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).