methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate

C36H42N8O8 — CID 77400552

About methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate

methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 77400552) has the molecular formula C36H42N8O8 and a molecular weight of 714.78 g/mol. Its IUPAC name is methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 77400552
• Molecular Formula: C36H42N8O8
• Molecular Weight: 714.78 g/mol
• Exact Mass: 714.31
• IUPAC Name: methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NC(C)c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C(C)NC(=O)C(NC(=O)OC)C(C)O)[nH]4)cc3)cc2)[nH]1)C(C)O
• InChI: InChI=1S/C36H42N8O8/c1-19(39-33(47)29(21(3)45)43-35(49)51-5)31-37-17-27(41-31)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)28-18-38-32(42-28)20(2)40-34(48)30(22(4)46)44-36(50)52-6/h9-22,29-30,45-46H,1-6H3,(H,37,41)(H,38,42)(H,39,47)(H,40,48)(H,43,49)(H,44,50)
• InChIKey: LUUIYNSEICHETP-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 232.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.78
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate (CID 77400552) is methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC(C)c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C(C)NC(=O)C(NC(=O)OC)C(C)O)[nH]4)cc3)cc2)[nH]1)C(C)O.

What is the InChIKey of methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate?

The InChIKey is LUUIYNSEICHETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O8/c1-19(39-33(47)29(21(3)45)43-35(49)51-5)31-37-17-27(41-31)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)28-18-38-32(42-28)20(2)40-34(48)30(22(4)46)44-36(50)52-6/h9-22,29-30,45-46H,1-6H3,(H,37,41)(H,38,42)(H,39,47)(H,40,48)(H,43,49)(H,44,50).

What are the key properties of methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate?

methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 714.78 g/mol, XLogP of 2.43, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77400552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).