methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H54N8O8 — CID 72699618

About methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 72699618) has the molecular formula C46H54N8O8 and a molecular weight of 846.99 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 72699618
• Molecular Formula: C46H54N8O8
• Molecular Weight: 846.99 g/mol
• Exact Mass: 846.41
• IUPAC Name: methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc4)cc3)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
• InChI: InChI=1S/C46H54N8O8/c1-27-12-21-37(54(27)44(56)39(28(2)60-4)51-45(57)61-5)41-47-23-35(49-41)32-17-13-30(14-18-32)31-15-19-33(20-16-31)36-24-48-42(50-36)38-22-29(26-59-3)25-53(38)43(55)40(52-46(58)62-6)34-10-8-7-9-11-34/h7-11,13-20,23-24,27-29,37-40H,12,21-22,25-26H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t27-,28+,29-,37-,38-,39-,40+/m0/s1
• InChIKey: BWFJQYDSOUAQGR-KWQHOFCMSA-N
• XLogP: 6.58
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.99
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 72699618) is methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc4)cc3)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1.

What is the InChIKey of methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is BWFJQYDSOUAQGR-KWQHOFCMSA-N. The full InChI is InChI=1S/C46H54N8O8/c1-27-12-21-37(54(27)44(56)39(28(2)60-4)51-45(57)61-5)41-47-23-35(49-41)32-17-13-30(14-18-32)31-15-19-33(20-16-31)36-24-48-42(50-36)38-22-29(26-59-3)25-53(38)43(55)40(52-46(58)62-6)34-10-8-7-9-11-34/h7-11,13-20,23-24,27-29,37-40H,12,21-22,25-26H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t27-,28+,29-,37-,38-,39-,40+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 846.99 g/mol, XLogP of 6.58, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 72699618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).