methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H52N8O8 — CID 144971152

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144971152) has the molecular formula C46H52N8O8 and a molecular weight of 844.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144971152
• Molecular Formula: C46H52N8O8
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCOCN[C@@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C=CCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]1)OCCO2)c1ccccc1
• InChI: InChI=1S/C46H52N8O8/c1-29(2)39(52-45(57)59-4)43(55)53-20-8-11-37(53)41-47-24-35(50-41)32-16-12-30(13-17-32)31-14-18-33(19-15-31)36-25-48-42(51-36)38-23-46(61-21-22-62-46)26-54(38)44(56)40(49-27-60-28-58-3)34-9-6-5-7-10-34/h5-19,24-25,29,37-40,49H,20-23,26-28H2,1-4H3,(H,47,50)(H,48,51)(H,52,57)/t37-,38-,39-,40+/m0/s1
• InChIKey: MPCDLANBDFJCFA-IJERZTCISA-N
• XLogP: 5.88
• TPSA: 185.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144971152) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCOCN[C@@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C=CCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]1)OCCO2)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MPCDLANBDFJCFA-IJERZTCISA-N. The full InChI is InChI=1S/C46H52N8O8/c1-29(2)39(52-45(57)59-4)43(55)53-20-8-11-37(53)41-47-24-35(50-41)32-16-12-30(13-17-32)31-14-18-33(19-15-31)36-25-48-42(51-36)38-23-46(61-21-22-62-46)26-54(38)44(56)40(49-27-60-28-58-3)34-9-6-5-7-10-34/h5-19,24-25,29,37-40,49H,20-23,26-28H2,1-4H3,(H,47,50)(H,48,51)(H,52,57)/t37-,38-,39-,40+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 844.97 g/mol, XLogP of 5.88, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2R)-2-(methoxymethoxymethylamino)-2-phenylacetyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144971152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).