tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H42N4O7 — CID 172643536

About tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172643536) has the molecular formula C26H42N4O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 172643536
• Molecular Formula: C26H42N4O7
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.31
• IUPAC Name: tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C26H42N4O7/c1-15(2)10-21(23(33)28-17(14-31)11-16-8-9-27-22(16)32)29-24(34)36-20-12-18-6-7-19(13-20)30(18)25(35)37-26(3,4)5/h14-21H,6-13H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)/t16-,17-,18?,19?,20?,21-/m0/s1
• InChIKey: RZISQWRNJACRJT-ARVYDYONSA-N
• XLogP: 2.27
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 172643536) is tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.

What is the InChIKey of tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is RZISQWRNJACRJT-ARVYDYONSA-N. The full InChI is InChI=1S/C26H42N4O7/c1-15(2)10-21(23(33)28-17(14-31)11-16-8-9-27-22(16)32)29-24(34)36-20-12-18-6-7-19(13-20)30(18)25(35)37-26(3,4)5/h14-21H,6-13H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)/t16-,17-,18?,19?,20?,21-/m0/s1.

What are the key properties of tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 522.64 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172643536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).