tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H36N4O6 — CID 155547923

About tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155547923) has the molecular formula C21H36N4O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 155547923
• Molecular Formula: C21H36N4O6
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.26
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C21H36N4O6/c1-11(2)14(16(26)17(22)27)23-18(28)13-9-8-10-25(13)19(29)15(12(3)4)24-20(30)31-21(5,6)7/h11-15H,8-10H2,1-7H3,(H2,22,27)(H,23,28)(H,24,30)/t13-,14?,15-/m0/s1
• InChIKey: ZYASOLPGEWWBFJ-LWEDLAQUSA-N
• XLogP: 0.72
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155547923) is tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(N)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZYASOLPGEWWBFJ-LWEDLAQUSA-N. The full InChI is InChI=1S/C21H36N4O6/c1-11(2)14(16(26)17(22)27)23-18(28)13-9-8-10-25(13)19(29)15(12(3)4)24-20(30)31-21(5,6)7/h11-15H,8-10H2,1-7H3,(H2,22,27)(H,23,28)(H,24,30)/t13-,14?,15-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 440.54 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-[(1-amino-4-methyl-1,2-dioxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155547923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).