(3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid

C16H28N8O6 — CID 147707973

About (3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid

(3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid (PubChem CID 147707973) has the molecular formula C16H28N8O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is (3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid
• PubChem CID: 147707973
• Molecular Formula: C16H28N8O6
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.21
• IUPAC Name: (3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid
• SMILES: CC(=O)[C@@H](NC(=O)N[C@@H](CC(=O)O)c1nc([C@@H](N)CCCN=C(N)N)no1)C(C)O
• InChI: InChI=1S/C16H28N8O6/c1-7(25)12(8(2)26)22-16(29)21-10(6-11(27)28)14-23-13(24-30-14)9(17)4-3-5-20-15(18)19/h7,9-10,12,25H,3-6,17H2,1-2H3,(H,27,28)(H4,18,19,20)(H2,21,22,29)/t7?,9-,10-,12-/m0/s1
• InChIKey: GUDNYHFGAKXOQI-BSNDYIFGSA-N
• XLogP: -1.72
• TPSA: 245.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid?

The IUPAC name of (3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid (CID 147707973) is (3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid?

The canonical SMILES for (3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid is CC(=O)[C@@H](NC(=O)N[C@@H](CC(=O)O)c1nc([C@@H](N)CCCN=C(N)N)no1)C(C)O.

What is the InChIKey of (3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid?

The InChIKey is GUDNYHFGAKXOQI-BSNDYIFGSA-N. The full InChI is InChI=1S/C16H28N8O6/c1-7(25)12(8(2)26)22-16(29)21-10(6-11(27)28)14-23-13(24-30-14)9(17)4-3-5-20-15(18)19/h7,9-10,12,25H,3-6,17H2,1-2H3,(H,27,28)(H4,18,19,20)(H2,21,22,29)/t7?,9-,10-,12-/m0/s1.

What are the key properties of (3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid?

(3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid has a molecular weight of 428.45 g/mol, XLogP of -1.72, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 147707973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).