methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C52H66I2N8O8 — CID 88577598

About methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 88577598) has the molecular formula C52H66I2N8O8 and a molecular weight of 1184.96 g/mol. Its IUPAC name is methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 88577598
• Molecular Formula: C52H66I2N8O8
• Molecular Weight: 1184.96 g/mol
• Exact Mass: 1184.31
• IUPAC Name: methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C5(I)C[C@@H](C)O[C@@H](C)C5)[nH]4)c4c3CC4)cc2)[nH]1)C1(I)C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C52H66I2N8O8/c1-27-9-19-41(61(27)47(63)43(59-49(65)67-7)51(53)21-29(3)69-30(4)22-51)45-55-25-39(57-45)34-13-11-33(12-14-34)35-15-18-38(37-17-16-36(35)37)40-26-56-46(58-40)42-20-10-28(2)62(42)48(64)44(60-50(66)68-8)52(54)23-31(5)70-32(6)24-52/h11-15,18,25-32,41-44H,9-10,16-17,19-24H2,1-8H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t27-,28-,29-,30+,31-,32+,41-,42-,43+,44+,51?,52?/m0/s1
• InChIKey: PZEIKXXSIWTSDH-QEXDFJHJSA-N
• XLogP: 9.31
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.96
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 88577598) is methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C5(I)C[C@@H](C)O[C@@H](C)C5)[nH]4)c4c3CC4)cc2)[nH]1)C1(I)C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is PZEIKXXSIWTSDH-QEXDFJHJSA-N. The full InChI is InChI=1S/C52H66I2N8O8/c1-27-9-19-41(61(27)47(63)43(59-49(65)67-7)51(53)21-29(3)69-30(4)22-51)45-55-25-39(57-45)34-13-11-33(12-14-34)35-15-18-38(37-17-16-36(35)37)40-26-56-46(58-40)42-20-10-28(2)62(42)48(64)44(60-50(66)68-8)52(54)23-31(5)70-32(6)24-52/h11-15,18,25-32,41-44H,9-10,16-17,19-24H2,1-8H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t27-,28-,29-,30+,31-,32+,41-,42-,43+,44+,51?,52?/m0/s1.

What are the key properties of methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1184.96 g/mol, XLogP of 9.31, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-1-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[5-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-4-iodo-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 88577598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).