tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C25H39N5O6 — CID 166149128

About tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 166149128) has the molecular formula C25H39N5O6 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 166149128
• Molecular Formula: C25H39N5O6
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.29
• IUPAC Name: tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2OCC[C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
• InChI: InChI=1S/C25H39N5O6/c1-24(2,3)19(29-23(34)36-25(4,5)6)22(33)30-13-17-16(8-10-35-17)18(30)21(32)28-15(12-26)11-14-7-9-27-20(14)31/h14-19H,7-11,13H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)/t14-,15-,16-,17-,18-,19+/m0/s1
• InChIKey: DGOTTYKENYJQMT-KOUJMVCDSA-N
• XLogP: 1.08
• TPSA: 149.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 166149128) is tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2OCC[C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DGOTTYKENYJQMT-KOUJMVCDSA-N. The full InChI is InChI=1S/C25H39N5O6/c1-24(2,3)19(29-23(34)36-25(4,5)6)22(33)30-13-17-16(8-10-35-17)18(30)21(32)28-15(12-26)11-14-7-9-27-20(14)31/h14-19H,7-11,13H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)/t14-,15-,16-,17-,18-,19+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 505.62 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 166149128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).