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

C49H51F2N7O7 — CID 147096193

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

methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 147096193) has the molecular formula C49H51F2N7O7 and a molecular weight of 887.99 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 147096193
• Molecular Formula: C49H51F2N7O7
• Molecular Weight: 887.99 g/mol
• Exact Mass: 887.38
• IUPAC Name: methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5=CN=C([C@@H]6C[C@H](OC(F)F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)ccc3c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C49H51F2N7O7/c1-28(2)42(55-48(61)63-3)45(59)58-27-37(65-47(50)51)24-41(58)38-23-36(25-52-38)30-14-12-29(13-15-30)32-16-17-34-22-35(19-18-33(34)21-32)39-26-53-44(54-39)40-11-8-20-57(40)46(60)43(56-49(62)64-4)31-9-6-5-7-10-31/h5-7,9-10,12-19,21-22,25-26,28,37,40-43,47H,8,11,20,23-24,27H2,1-4H3,(H,53,54)(H,55,61)(H,56,62)/t37-,40-,41-,42-,43?/m0/s1
• InChIKey: BJTXQFWPFKOIQA-CVWPSZHRSA-N
• XLogP: 8.43
• TPSA: 167.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.99
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 147096193) is methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5=CN=C([C@@H]6C[C@H](OC(F)F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)ccc3c2)[nH]1)c1ccccc1.

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

The InChIKey is BJTXQFWPFKOIQA-CVWPSZHRSA-N. The full InChI is InChI=1S/C49H51F2N7O7/c1-28(2)42(55-48(61)63-3)45(59)58-27-37(65-47(50)51)24-41(58)38-23-36(25-52-38)30-14-12-29(13-15-30)32-16-17-34-22-35(19-18-33(34)21-32)39-26-53-44(54-39)40-11-8-20-57(40)46(60)43(56-49(62)64-4)31-9-6-5-7-10-31/h5-7,9-10,12-19,21-22,25-26,28,37,40-43,47H,8,11,20,23-24,27H2,1-4H3,(H,53,54)(H,55,61)(H,56,62)/t37-,40-,41-,42-,43?/m0/s1.

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

methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 887.99 g/mol, XLogP of 8.43, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 147096193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).