methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C46H57FN8O8 — CID 53252269

About methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 53252269) has the molecular formula C46H57FN8O8 and a molecular weight of 869.01 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 53252269
• Molecular Formula: C46H57FN8O8
• Molecular Weight: 869.01 g/mol
• Exact Mass: 868.43
• IUPAC Name: methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@H]5CC[C@@H](C)N5C(=O)[C@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)cc2)c(F)[nH]1)C1CCOCC1
• InChI: InChI=1S/C46H57FN8O8/c1-26-5-15-35(54(26)43(56)38(51-45(58)60-3)32-17-21-62-22-18-32)41-48-25-34(49-41)30-11-7-28(8-12-30)29-9-13-31(14-10-29)37-40(47)53-42(50-37)36-16-6-27(2)55(36)44(57)39(52-46(59)61-4)33-19-23-63-24-20-33/h7-14,25-27,32-33,35-36,38-39H,5-6,15-24H2,1-4H3,(H,48,49)(H,50,53)(H,51,58)(H,52,59)/t26-,27+,35-,36+,38-,39+/m1/s1
• InChIKey: MKPSUDIMPRTOMB-KJOOCMFRSA-N
• XLogP: 6.68
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.01
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 53252269) is methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@H]5CC[C@@H](C)N5C(=O)[C@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)cc2)c(F)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is MKPSUDIMPRTOMB-KJOOCMFRSA-N. The full InChI is InChI=1S/C46H57FN8O8/c1-26-5-15-35(54(26)43(56)38(51-45(58)60-3)32-17-21-62-22-18-32)41-48-25-34(49-41)30-11-7-28(8-12-30)29-9-13-31(14-10-29)37-40(47)53-42(50-37)36-16-6-27(2)55(36)44(57)39(52-46(59)61-4)33-19-23-63-24-20-33/h7-14,25-27,32-33,35-36,38-39H,5-6,15-24H2,1-4H3,(H,48,49)(H,50,53)(H,51,58)(H,52,59)/t26-,27+,35-,36+,38-,39+/m1/s1.

What are the key properties of methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 869.01 g/mol, XLogP of 6.68, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,5S)-2-[5-fluoro-4-[4-[4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 53252269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).