(4S)-4-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid

C21H30N8O6 — CID 139322025

About (4S)-4-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid

(4S)-4-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid (PubChem CID 139322025) has the molecular formula C21H30N8O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is (4S)-4-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid
• PubChem CID: 139322025
• Molecular Formula: C21H30N8O6
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.23
• IUPAC Name: (4S)-4-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid
• SMILES: NC(N)=NCCC[C@H](N)c1noc([C@H](CCC(=O)O)NC(=O)NC(Cc2ccccc2)C(=O)O)n1
• InChI: InChI=1S/C21H30N8O6/c22-13(7-4-10-25-20(23)24)17-28-18(35-29-17)14(8-9-16(30)31)26-21(34)27-15(19(32)33)11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,22H2,(H,30,31)(H,32,33)(H4,23,24,25)(H2,26,27,34)/t13-,14-,15?/m0/s1
• InChIKey: DNIWBFUPFRCSOX-ZYOSVBKOSA-N
• XLogP: 0.02
• TPSA: 245.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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 (4S)-4-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid?

The IUPAC name of (4S)-4-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid (CID 139322025) is (4S)-4-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid.

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

The canonical SMILES for (4S)-4-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid is NC(N)=NCCC[C@H](N)c1noc([C@H](CCC(=O)O)NC(=O)NC(Cc2ccccc2)C(=O)O)n1.

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

The InChIKey is DNIWBFUPFRCSOX-ZYOSVBKOSA-N. The full InChI is InChI=1S/C21H30N8O6/c22-13(7-4-10-25-20(23)24)17-28-18(35-29-17)14(8-9-16(30)31)26-21(34)27-15(19(32)33)11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,22H2,(H,30,31)(H,32,33)(H4,23,24,25)(H2,26,27,34)/t13-,14-,15?/m0/s1.

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

(4S)-4-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid has a molecular weight of 490.52 g/mol, XLogP of 0.02, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 139322025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).