[(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid

C27H36N6O5 — CID 140556558

About [(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid

[(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid (PubChem CID 140556558) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid
• PubChem CID: 140556558
• Molecular Formula: C27H36N6O5
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: [(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid
• SMILES: CCc1noc(N2CCC([C@H](C)CCOc3ccc([C@H](NC(=O)O)C(=O)N4CCC[C@H]4C#N)cc3)CC2)n1
• InChI: InChI=1S/C27H36N6O5/c1-3-23-29-26(38-31-23)32-14-10-19(11-15-32)18(2)12-16-37-22-8-6-20(7-9-22)24(30-27(35)36)25(34)33-13-4-5-21(33)17-28/h6-9,18-19,21,24,30H,3-5,10-16H2,1-2H3,(H,35,36)/t18-,21+,24+/m1/s1
• InChIKey: AZMSWBOJRXYULQ-ZHRMCQFGSA-N
• XLogP: 3.78
• TPSA: 144.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid?

The IUPAC name of [(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid (CID 140556558) is [(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid is CCc1noc(N2CCC([C@H](C)CCOc3ccc([C@H](NC(=O)O)C(=O)N4CCC[C@H]4C#N)cc3)CC2)n1.

What is the InChIKey of [(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid?

The InChIKey is AZMSWBOJRXYULQ-ZHRMCQFGSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-3-23-29-26(38-31-23)32-14-10-19(11-15-32)18(2)12-16-37-22-8-6-20(7-9-22)24(30-27(35)36)25(34)33-13-4-5-21(33)17-28/h6-9,18-19,21,24,30H,3-5,10-16H2,1-2H3,(H,35,36)/t18-,21+,24+/m1/s1.

What are the key properties of [(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid?

[(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid has a molecular weight of 524.62 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-1-[4-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 140556558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).