[3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate

C62H115N5O5 — CID 71527048

About [3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate

[3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate (PubChem CID 71527048) has the molecular formula C62H115N5O5 and a molecular weight of 1010.63 g/mol. Its IUPAC name is [3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 71527048
• Molecular Formula: C62H115N5O5
• Molecular Weight: 1010.63 g/mol
• Exact Mass: 1009.89
• IUPAC Name: [3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCOc1cc(COC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1
• InChI: InChI=1S/C62H115N5O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49-70-56-51-55(54-72-61(69)59-46-44-48-67(59)60(68)58(63)45-43-47-66-62(64)65)52-57(53-56)71-50-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-53,58-59H,3-50,54,63H2,1-2H3,(H4,64,65,66)/t58-,59-/m0/s1
• InChIKey: PRMRBDHBQBJCRN-LYJOYROPSA-N
• XLogP: 16.50
• TPSA: 155.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 52
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.63
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of [3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate (CID 71527048) is [3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for [3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for [3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCCCCCCCOc1cc(COC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1.

What is the InChIKey of [3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate?

The InChIKey is PRMRBDHBQBJCRN-LYJOYROPSA-N. The full InChI is InChI=1S/C62H115N5O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49-70-56-51-55(54-72-61(69)59-46-44-48-67(59)60(68)58(63)45-43-47-66-62(64)65)52-57(53-56)71-50-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-53,58-59H,3-50,54,63H2,1-2H3,(H4,64,65,66)/t58-,59-/m0/s1.

What are the key properties of [3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate?

[3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 1010.63 g/mol, XLogP of 16.50, 52 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71527048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).