(2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid

C15H26N6O6 — CID 157069455

About (2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid

(2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid (PubChem CID 157069455) has the molecular formula C15H26N6O6 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid
• PubChem CID: 157069455
• Molecular Formula: C15H26N6O6
• Molecular Weight: 386.41 g/mol
• Exact Mass: 386.19
• IUPAC Name: (2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid
• SMILES: CCCCC[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1)C(=O)O
• InChI: InChI=1S/C15H26N6O6/c1-2-3-4-5-9(14(24)25)18-15(26)19-10(6-11(17)23)13-20-12(21-27-13)8(16)7-22/h8-10,22H,2-7,16H2,1H3,(H2,17,23)(H,24,25)(H2,18,19,26)/t8-,9-,10-/m0/s1
• InChIKey: ACGGPFATDZHLKL-GUBZILKMSA-N
• XLogP: -0.69
• TPSA: 206.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.41
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid?

The IUPAC name of (2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid (CID 157069455) is (2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid is CCCCC[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid?

The InChIKey is ACGGPFATDZHLKL-GUBZILKMSA-N. The full InChI is InChI=1S/C15H26N6O6/c1-2-3-4-5-9(14(24)25)18-15(26)19-10(6-11(17)23)13-20-12(21-27-13)8(16)7-22/h8-10,22H,2-7,16H2,1H3,(H2,17,23)(H,24,25)(H2,18,19,26)/t8-,9-,10-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid?

(2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid has a molecular weight of 386.41 g/mol, XLogP of -0.69, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid is sourced from PubChem (CID 157069455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).