methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C52H67N7O8 — CID 155005332

About methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 155005332) has the molecular formula C52H67N7O8 and a molecular weight of 918.15 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 155005332
• Molecular Formula: C52H67N7O8
• Molecular Weight: 918.15 g/mol
• Exact Mass: 917.51
• IUPAC Name: methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCCC1(CCCC)c2cc(NC(=O)[C@@H]3C[C@H](COC)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc21
• InChI: InChI=1S/C52H67N7O8/c1-8-10-23-52(24-11-9-2)39-27-35(41-29-53-46(55-41)42-18-15-25-58(42)48(61)44(32(3)4)56-50(63)66-6)19-21-37(39)38-22-20-36(28-40(38)52)54-47(60)43-26-33(31-65-5)30-59(43)49(62)45(57-51(64)67-7)34-16-13-12-14-17-34/h12-14,16-17,19-22,27-29,32-33,42-45H,8-11,15,18,23-26,30-31H2,1-7H3,(H,53,55)(H,54,60)(H,56,63)(H,57,64)/t33-,42-,43-,44-,45+/m0/s1
• InChIKey: ZKLYDDWCBKAZRJ-OXKRHLQRSA-N
• XLogP: 8.67
• TPSA: 184.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.15
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 155005332) is methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCCCC1(CCCC)c2cc(NC(=O)[C@@H]3C[C@H](COC)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc21.

What is the InChIKey of methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is ZKLYDDWCBKAZRJ-OXKRHLQRSA-N. The full InChI is InChI=1S/C52H67N7O8/c1-8-10-23-52(24-11-9-2)39-27-35(41-29-53-46(55-41)42-18-15-25-58(42)48(61)44(32(3)4)56-50(63)66-6)19-21-37(39)38-22-20-36(28-40(38)52)54-47(60)43-26-33(31-65-5)30-59(43)49(62)45(57-51(64)67-7)34-16-13-12-14-17-34/h12-14,16-17,19-22,27-29,32-33,42-45H,8-11,15,18,23-26,30-31H2,1-7H3,(H,53,55)(H,54,60)(H,56,63)(H,57,64)/t33-,42-,43-,44-,45+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 918.15 g/mol, XLogP of 8.67, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4S)-2-[[9,9-dibutyl-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 155005332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).