tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C31H39N3O6 — CID 132513343

About tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 132513343) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 132513343
• Molecular Formula: C31H39N3O6
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.28
• IUPAC Name: tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H39N3O6/c1-31(2,3)40-30(38)34-19-11-17-26(34)28(36)33-18-10-16-25(33)27(35)32-24(20-22-12-6-4-7-13-22)29(37)39-21-23-14-8-5-9-15-23/h4-9,12-15,24-26H,10-11,16-21H2,1-3H3,(H,32,35)/t24-,25-,26-/m0/s1
• InChIKey: UAYLOPBSDDDSHV-GSDHBNRESA-N
• XLogP: 3.85
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 132513343) is tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is UAYLOPBSDDDSHV-GSDHBNRESA-N. The full InChI is InChI=1S/C31H39N3O6/c1-31(2,3)40-30(38)34-19-11-17-26(34)28(36)33-18-10-16-25(33)27(35)32-24(20-22-12-6-4-7-13-22)29(37)39-21-23-14-8-5-9-15-23/h4-9,12-15,24-26H,10-11,16-21H2,1-3H3,(H,32,35)/t24-,25-,26-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 132513343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).