2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H58N6O9 — CID 21016723

About 2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 21016723) has the molecular formula C37H58N6O9 and a molecular weight of 730.90 g/mol. Its IUPAC name is 2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 21016723
• Molecular Formula: C37H58N6O9
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.43
• IUPAC Name: 2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCC(NC(=O)C1CC(OC(C)(C)C)CN1C(=O)C(NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C37H58N6O9/c1-10-11-17-25(29(45)33(48)39-19-27(44)41-28(31(38)46)23-15-13-12-14-16-23)40-32(47)26-18-24(52-37(7,8)9)20-43(26)34(49)30(36(4,5)6)42-35(50)51-21-22(2)3/h12-16,22,24-26,28,30H,10-11,17-21H2,1-9H3,(H2,38,46)(H,39,48)(H,40,47)(H,41,44)(H,42,50)
• InChIKey: YRUAMIZQPXWKJK-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 215.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
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 2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 21016723) is 2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCCC(NC(=O)C1CC(OC(C)(C)C)CN1C(=O)C(NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YRUAMIZQPXWKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N6O9/c1-10-11-17-25(29(45)33(48)39-19-27(44)41-28(31(38)46)23-15-13-12-14-16-23)40-32(47)26-18-24(52-37(7,8)9)20-43(26)34(49)30(36(4,5)6)42-35(50)51-21-22(2)3/h12-16,22,24-26,28,30H,10-11,17-21H2,1-9H3,(H2,38,46)(H,39,48)(H,40,47)(H,41,44)(H,42,50).

What are the key properties of 2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 730.90 g/mol, XLogP of 2.27, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21016723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).