(2S)-2-[[(1S)-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-carboxypropyl]carbamoylamino]-4-phenylbutanoic acid

C22H32N8O6 — CID 146600506

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

(2S)-2-[[(1S)-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-carboxypropyl]carbamoylamino]-4-phenylbutanoic acid (PubChem CID 146600506) has the molecular formula C22H32N8O6 and a molecular weight of 504.55 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-carboxypropyl]carbamoylamino]-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-carboxypropyl]carbamoylamino]-4-phenylbutanoic acid
• PubChem CID: 146600506
• Molecular Formula: C22H32N8O6
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.24
• IUPAC Name: (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-carboxypropyl]carbamoylamino]-4-phenylbutanoic acid
• SMILES: NC(N)=NCCC[C@H](N)c1noc([C@H](CCC(=O)O)NC(=O)N[C@@H](CCc2ccccc2)C(=O)O)n1
• InChI: InChI=1S/C22H32N8O6/c23-14(7-4-12-26-21(24)25)18-29-19(36-30-18)15(10-11-17(31)32)27-22(35)28-16(20(33)34)9-8-13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12,23H2,(H,31,32)(H,33,34)(H4,24,25,26)(H2,27,28,35)/t14-,15-,16-/m0/s1
• InChIKey: BBIVTMZKGKYZLG-JYJNAYRXSA-N
• XLogP: 0.41
• TPSA: 245.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	0.41
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 (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-carboxypropyl]carbamoylamino]-4-phenylbutanoic acid?

The IUPAC name of (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-carboxypropyl]carbamoylamino]-4-phenylbutanoic acid (CID 146600506) is (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-carboxypropyl]carbamoylamino]-4-phenylbutanoic acid.

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

The canonical SMILES for (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-carboxypropyl]carbamoylamino]-4-phenylbutanoic acid is NC(N)=NCCC[C@H](N)c1noc([C@H](CCC(=O)O)NC(=O)N[C@@H](CCc2ccccc2)C(=O)O)n1.

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

The InChIKey is BBIVTMZKGKYZLG-JYJNAYRXSA-N. The full InChI is InChI=1S/C22H32N8O6/c23-14(7-4-12-26-21(24)25)18-29-19(36-30-18)15(10-11-17(31)32)27-22(35)28-16(20(33)34)9-8-13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12,23H2,(H,31,32)(H,33,34)(H4,24,25,26)(H2,27,28,35)/t14-,15-,16-/m0/s1.

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

(2S)-2-[[(1S)-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-carboxypropyl]carbamoylamino]-4-phenylbutanoic acid has a molecular weight of 504.55 g/mol, XLogP of 0.41, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-carboxypropyl]carbamoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 146600506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).