methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H53N7O6 — CID 148756209

About methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 148756209) has the molecular formula C49H53N7O6 and a molecular weight of 836.01 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 148756209
• Molecular Formula: C49H53N7O6
• Molecular Weight: 836.01 g/mol
• Exact Mass: 835.41
• IUPAC Name: methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5=CN=C([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)C5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C49H53N7O6/c1-29(2)43(53-48(59)61-4)46(57)55-21-9-12-41(55)45-51-27-40(52-45)37-20-19-35-23-34(17-18-36(35)24-37)31-13-15-32(16-14-31)38-25-39(50-26-38)42-22-30(3)28-56(42)47(58)44(54-49(60)62-5)33-10-7-6-8-11-33/h6-8,10-11,13-20,23-24,26-27,29-30,41-44H,9,12,21-22,25,28H2,1-5H3,(H,51,52)(H,53,59)(H,54,60)/t30-,41-,42-,43-,44+/m0/s1
• InChIKey: OFQVDYGOIUAYKN-HWSFKEJLSA-N
• XLogP: 8.46
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.01
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 148756209) is methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5=CN=C([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)C5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is OFQVDYGOIUAYKN-HWSFKEJLSA-N. The full InChI is InChI=1S/C49H53N7O6/c1-29(2)43(53-48(59)61-4)46(57)55-21-9-12-41(55)45-51-27-40(52-45)37-20-19-35-23-34(17-18-36(35)24-37)31-13-15-32(16-14-31)38-25-39(50-26-38)42-22-30(3)28-56(42)47(58)44(54-49(60)62-5)33-10-7-6-8-11-33/h6-8,10-11,13-20,23-24,26-27,29-30,41-44H,9,12,21-22,25,28H2,1-5H3,(H,51,52)(H,53,59)(H,54,60)/t30-,41-,42-,43-,44+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 836.01 g/mol, XLogP of 8.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 148756209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).