1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid

C₂₀H₂₆N₆O₅ — CID 139322036

About 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid

1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 139322036) has the molecular formula C₂₀H₂₆N₆O₅ and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 139322036
• Molecular Formula: C₂₀H₂₆N₆O₅
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.20
• IUPAC Name: 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CC[C@H](N)c1noc([C@H](Cc2ccccc2)NC(=O)N2CCCC2C(=O)O)n1
• InChI: InChI=1S/C20H26N6O5/c21-13(8-9-16(22)27)17-24-18(31-25-17)14(11-12-5-2-1-3-6-12)23-20(30)26-10-4-7-15(26)19(28)29/h1-3,5-6,13-15H,4,7-11,21H2,(H2,22,27)(H,23,30)(H,28,29)/t13-,14-,15?/m0/s1
• InChIKey: MGCXXOKFRPVBGO-ZYOSVBKOSA-N
• XLogP: 0.88
• TPSA: 177.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 139322036) is 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid is NC(=O)CC[C@H](N)c1noc([C@H](Cc2ccccc2)NC(=O)N2CCCC2C(=O)O)n1.

What is the InChIKey of 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is MGCXXOKFRPVBGO-ZYOSVBKOSA-N. The full InChI is InChI=1S/C20H26N6O5/c21-13(8-9-16(22)27)17-24-18(31-25-17)14(11-12-5-2-1-3-6-12)23-20(30)26-10-4-7-15(26)19(28)29/h1-3,5-6,13-15H,4,7-11,21H2,(H2,22,27)(H,23,30)(H,28,29)/t13-,14-,15?/m0/s1.

What are the key properties of 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid?

1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 430.47 g/mol, XLogP of 0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139322036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139322036 — identifiers, structure, computed properties (public domain)

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