pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H40N6O6 — CID 166149093

About pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 166149093) has the molecular formula C28H40N6O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 166149093
• Molecular Formula: C28H40N6O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.30
• IUPAC Name: pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)O[C@@H]1C[C@@H](C(=O)NC(C#N)C[C@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)OCc2cccnc2)C(C)(C)C)C1
• InChI: InChI=1S/C28H40N6O6/c1-17(2)40-21-12-22(25(36)32-20(13-29)11-19-8-10-31-24(19)35)34(15-21)26(37)23(28(3,4)5)33-27(38)39-16-18-7-6-9-30-14-18/h6-7,9,14,17,19-23H,8,10-12,15-16H2,1-5H3,(H,31,35)(H,32,36)(H,33,38)/t19-,20?,21-,22+,23-/m1/s1
• InChIKey: DOUDVZNVWDOMBA-IMCXTFKOSA-N
• XLogP: 1.65
• TPSA: 162.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 166149093) is pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)O[C@@H]1C[C@@H](C(=O)NC(C#N)C[C@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)OCc2cccnc2)C(C)(C)C)C1.

What is the InChIKey of pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DOUDVZNVWDOMBA-IMCXTFKOSA-N. The full InChI is InChI=1S/C28H40N6O6/c1-17(2)40-21-12-22(25(36)32-20(13-29)11-19-8-10-31-24(19)35)34(15-21)26(37)23(28(3,4)5)33-27(38)39-16-18-7-6-9-30-14-18/h6-7,9,14,17,19-23H,8,10-12,15-16H2,1-5H3,(H,31,35)(H,32,36)(H,33,38)/t19-,20?,21-,22+,23-/m1/s1.

What are the key properties of pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 556.66 g/mol, XLogP of 1.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 166149093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).