[(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium

C42H51ClN12O6+2 — CID 71594818

About [(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium

[(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium (PubChem CID 71594818) has the molecular formula C42H51ClN12O6+2 and a molecular weight of 855.40 g/mol. Its IUPAC name is [(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium.

Molecular Properties

• Compound Name: [(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium
• PubChem CID: 71594818
• Molecular Formula: C42H51ClN12O6+2
• Molecular Weight: 855.40 g/mol
• Exact Mass: 854.37
• IUPAC Name: [(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium
• SMILES: COC(=O)C[C@H](C(=O)N1C[C@H](N=[N+]=N)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@@H](N=[N+]=N)CN5C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H50ClN12O6/c1-22(2)30(17-35(56)60-5)41(58)54-20-28(50-52-44)15-33(54)39-46-19-32(47-39)26-11-7-24(8-12-26)25-9-13-27(14-10-25)37-38(43)49-40(48-37)34-16-29(51-53-45)21-55(34)42(59)31(23(3)4)18-36(57)61-6/h7-14,19,22-23,28-31,33-34,44H,15-18,20-21H2,1-6H3,(H2,45,51)/q+1/p+1/t28-,29-,30+,31+,33+,34+/m1/s1
• InChIKey: NPOONWKRSJVJTL-VMPXVXIASA-O
• XLogP: 6.84
• TPSA: 251.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.40
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium?

The IUPAC name of [(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium (CID 71594818) is [(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium.

What is the SMILES notation for [(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium?

The canonical SMILES for [(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium is COC(=O)C[C@H](C(=O)N1C[C@H](N=[N+]=N)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@@H](N=[N+]=N)CN5C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of [(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium?

The InChIKey is NPOONWKRSJVJTL-VMPXVXIASA-O. The full InChI is InChI=1S/C42H50ClN12O6/c1-22(2)30(17-35(56)60-5)41(58)54-20-28(50-52-44)15-33(54)39-46-19-32(47-39)26-11-7-24(8-12-26)25-9-13-27(14-10-25)37-38(43)49-40(48-37)34-16-29(51-53-45)21-55(34)42(59)31(23(3)4)18-36(57)61-6/h7-14,19,22-23,28-31,33-34,44H,15-18,20-21H2,1-6H3,(H2,45,51)/q+1/p+1/t28-,29-,30+,31+,33+,34+/m1/s1.

What are the key properties of [(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium?

[(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium has a molecular weight of 855.40 g/mol, XLogP of 6.84, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[5-chloro-4-[4-[4-[2-[(2S,4R)-4-(iminoazaniumylideneamino)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-3-yl]imino-iminoazanium is sourced from PubChem (CID 71594818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).