tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate

C33H56N6O7 — CID 163779459

About tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate

tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 163779459) has the molecular formula C33H56N6O7 and a molecular weight of 648.85 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate
• PubChem CID: 163779459
• Molecular Formula: C33H56N6O7
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.42
• IUPAC Name: tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate
• SMILES: CC(C)C1CCN(C(=O)[C@@H](NC(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C33H56N6O7/c1-19(2)22-14-16-39(24(22)28(42)36-23(25(40)27(34)41)17-20-11-9-12-20)29(43)26(32(3,4)5)37-30(44)35-21-13-10-15-38(18-21)31(45)46-33(6,7)8/h19-24,26H,9-18H2,1-8H3,(H2,34,41)(H,36,42)(H2,35,37,44)/t21?,22?,23?,24-,26+/m0/s1
• InChIKey: MNKFRDJTMSNONJ-IFCBQDNJSA-N
• XLogP: 2.70
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	2.70
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 tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate (CID 163779459) is tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate is CC(C)C1CCN(C(=O)[C@@H](NC(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate?

The InChIKey is MNKFRDJTMSNONJ-IFCBQDNJSA-N. The full InChI is InChI=1S/C33H56N6O7/c1-19(2)22-14-16-39(24(22)28(42)36-23(25(40)27(34)41)17-20-11-9-12-20)29(43)26(32(3,4)5)37-30(44)35-21-13-10-15-38(18-21)31(45)46-33(6,7)8/h19-24,26H,9-18H2,1-8H3,(H2,34,41)(H,36,42)(H2,35,37,44)/t21?,22?,23?,24-,26+/m0/s1.

What are the key properties of tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate?

tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 648.85 g/mol, XLogP of 2.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 163779459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).