(4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid

C32H52N12O11 — CID 167604346

About (4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid

(4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid (PubChem CID 167604346) has the molecular formula C32H52N12O11 and a molecular weight of 780.84 g/mol. Its IUPAC name is (4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid
• PubChem CID: 167604346
• Molecular Formula: C32H52N12O11
• Molecular Weight: 780.84 g/mol
• Exact Mass: 780.39
• IUPAC Name: (4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid
• SMILES: CC(=O)C1CCCN1C(=O)N[C@@H](CCC(=O)O)c1nc([C@@H](N)CCC(N)=O)no1.CC(=O)CNC(=O)N[C@@H](CCC(=O)O)c1nc([C@@H](N)CCCCN)no1
• InChI: InChI=1S/C17H26N6O6.C15H26N6O5/c1-9(24)12-3-2-8-23(12)17(28)20-11(5-7-14(26)27)16-21-15(22-29-16)10(18)4-6-13(19)25;1-9(22)8-18-15(25)19-11(5-6-12(23)24)14-20-13(21-26-14)10(17)4-2-3-7-16/h10-12H,2-8,18H2,1H3,(H2,19,25)(H,20,28)(H,26,27);10-11H,2-8,16-17H2,1H3,(H,23,24)(H2,18,19,25)/t10-,11-,12?;10-,11-/m00/s1
• InChIKey: KEHCZBNKMOVTLA-IBQUGVIZSA-N
• XLogP: -0.00
• TPSA: 381.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.84
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid?

The IUPAC name of (4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid (CID 167604346) is (4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid.

What is the SMILES notation for (4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid?

The canonical SMILES for (4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid is CC(=O)C1CCCN1C(=O)N[C@@H](CCC(=O)O)c1nc([C@@H](N)CCC(N)=O)no1.CC(=O)CNC(=O)N[C@@H](CCC(=O)O)c1nc([C@@H](N)CCCCN)no1.

What is the InChIKey of (4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid?

The InChIKey is KEHCZBNKMOVTLA-IBQUGVIZSA-N. The full InChI is InChI=1S/C17H26N6O6.C15H26N6O5/c1-9(24)12-3-2-8-23(12)17(28)20-11(5-7-14(26)27)16-21-15(22-29-16)10(18)4-6-13(19)25;1-9(22)8-18-15(25)19-11(5-6-12(23)24)14-20-13(21-26-14)10(17)4-2-3-7-16/h10-12H,2-8,18H2,1H3,(H2,19,25)(H,20,28)(H,26,27);10-11H,2-8,16-17H2,1H3,(H,23,24)(H2,18,19,25)/t10-,11-,12?;10-,11-/m00/s1.

What are the key properties of (4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid?

(4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid has a molecular weight of 780.84 g/mol, XLogP of -0.00, 22 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 167604346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).