1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid

C16H27N9O5 — CID 139322093

About 1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid

1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 139322093) has the molecular formula C16H27N9O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 139322093
• Molecular Formula: C16H27N9O5
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.21
• IUPAC Name: 1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)C[C@H](N)c1noc(C(CCCN=C(N)N)NC(=O)N2CCCC2C(=O)O)n1
• InChI: InChI=1S/C16H27N9O5/c17-8(7-11(18)26)12-23-13(30-24-12)9(3-1-5-21-15(19)20)22-16(29)25-6-2-4-10(25)14(27)28/h8-10H,1-7,17H2,(H2,18,26)(H,22,29)(H,27,28)(H4,19,20,21)/t8-,9?,10?/m0/s1
• InChIKey: VMXYOKHAKKTFRY-IDKOKCKLSA-N
• XLogP: -1.70
• TPSA: 242.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	6
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 1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 139322093) is 1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid is NC(=O)C[C@H](N)c1noc(C(CCCN=C(N)N)NC(=O)N2CCCC2C(=O)O)n1.

What is the InChIKey of 1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VMXYOKHAKKTFRY-IDKOKCKLSA-N. The full InChI is InChI=1S/C16H27N9O5/c17-8(7-11(18)26)12-23-13(30-24-12)9(3-1-5-21-15(19)20)22-16(29)25-6-2-4-10(25)14(27)28/h8-10H,1-7,17H2,(H2,18,26)(H,22,29)(H,27,28)(H4,19,20,21)/t8-,9?,10?/m0/s1.

What are the key properties of 1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid?

1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 425.45 g/mol, XLogP of -1.70, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139322093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).