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

C18H32N8O6 — CID 139322080

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

2-[[(1S)-1-[3-[(1S)-1-amino-3-carboxypropyl]-1,2,4-oxadiazol-5-yl]-4-(diaminomethylideneamino)butyl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 139322080) has the molecular formula C18H32N8O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[[(1S)-1-[3-[(1S)-1-amino-3-carboxypropyl]-1,2,4-oxadiazol-5-yl]-4-(diaminomethylideneamino)butyl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-1-[3-[(1S)-1-amino-3-carboxypropyl]-1,2,4-oxadiazol-5-yl]-4-(diaminomethylideneamino)butyl]carbamoylamino]-3-methylpentanoic acid
• PubChem CID: 139322080
• Molecular Formula: C18H32N8O6
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.24
• IUPAC Name: 2-[[(1S)-1-[3-[(1S)-1-amino-3-carboxypropyl]-1,2,4-oxadiazol-5-yl]-4-(diaminomethylideneamino)butyl]carbamoylamino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)N[C@@H](CCCN=C(N)N)c1nc([C@@H](N)CCC(=O)O)no1)C(=O)O
• InChI: InChI=1S/C18H32N8O6/c1-3-9(2)13(16(29)30)24-18(31)23-11(5-4-8-22-17(20)21)15-25-14(26-32-15)10(19)6-7-12(27)28/h9-11,13H,3-8,19H2,1-2H3,(H,27,28)(H,29,30)(H4,20,21,22)(H2,23,24,31)/t9?,10-,11-,13?/m0/s1
• InChIKey: MFTHJVHKFKHJBD-ZRZGDYATSA-N
• XLogP: -0.17
• TPSA: 245.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	-0.17
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 2-[[(1S)-1-[3-[(1S)-1-amino-3-carboxypropyl]-1,2,4-oxadiazol-5-yl]-4-(diaminomethylideneamino)butyl]carbamoylamino]-3-methylpentanoic acid?

The IUPAC name of 2-[[(1S)-1-[3-[(1S)-1-amino-3-carboxypropyl]-1,2,4-oxadiazol-5-yl]-4-(diaminomethylideneamino)butyl]carbamoylamino]-3-methylpentanoic acid (CID 139322080) is 2-[[(1S)-1-[3-[(1S)-1-amino-3-carboxypropyl]-1,2,4-oxadiazol-5-yl]-4-(diaminomethylideneamino)butyl]carbamoylamino]-3-methylpentanoic acid.

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

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

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

The InChIKey is MFTHJVHKFKHJBD-ZRZGDYATSA-N. The full InChI is InChI=1S/C18H32N8O6/c1-3-9(2)13(16(29)30)24-18(31)23-11(5-4-8-22-17(20)21)15-25-14(26-32-15)10(19)6-7-12(27)28/h9-11,13H,3-8,19H2,1-2H3,(H,27,28)(H,29,30)(H4,20,21,22)(H2,23,24,31)/t9?,10-,11-,13?/m0/s1.

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

2-[[(1S)-1-[3-[(1S)-1-amino-3-carboxypropyl]-1,2,4-oxadiazol-5-yl]-4-(diaminomethylideneamino)butyl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 456.50 g/mol, XLogP of -0.17, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-1-[3-[(1S)-1-amino-3-carboxypropyl]-1,2,4-oxadiazol-5-yl]-4-(diaminomethylideneamino)butyl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 139322080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).