tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate

C21H30N6O6 — CID 11070604

About tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 11070604) has the molecular formula C21H30N6O6 and a molecular weight of 462.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
• PubChem CID: 11070604
• Molecular Formula: C21H30N6O6
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.22
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C21H30N6O6/c1-21(2,3)33-20(32)27-15(6-7-16(27)28)18(30)25-13(9-12-10-23-11-24-12)19(31)26-8-4-5-14(26)17(22)29/h10-11,13-15H,4-9H2,1-3H3,(H2,22,29)(H,23,24)(H,25,30)/t13-,14-,15-/m0/s1
• InChIKey: NZUNPPKHWQOUOK-KKUMJFAQSA-N
• XLogP: -0.16
• TPSA: 167.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate (CID 11070604) is tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?

The InChIKey is NZUNPPKHWQOUOK-KKUMJFAQSA-N. The full InChI is InChI=1S/C21H30N6O6/c1-21(2,3)33-20(32)27-15(6-7-16(27)28)18(30)25-13(9-12-10-23-11-24-12)19(31)26-8-4-5-14(26)17(22)29/h10-11,13-15H,4-9H2,1-3H3,(H2,22,29)(H,23,24)(H,25,30)/t13-,14-,15-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 462.51 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 11070604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).