methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H50N8O9 — CID 146518914

About methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 146518914) has the molecular formula C49H50N8O9 and a molecular weight of 894.99 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 146518914
• Molecular Formula: C49H50N8O9
• Molecular Weight: 894.99 g/mol
• Exact Mass: 894.37
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC(=O)CN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)ccc5c4)cc3)[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C49H50N8O9/c1-28(2)41(54-47(61)63-3)45(59)57-27-49(65-18-19-66-49)23-40(57)44-51-24-37(52-44)30-12-10-29(11-13-30)32-14-15-34-21-35(17-16-33(34)20-32)38-25-50-43(53-38)39-22-36(58)26-56(39)46(60)42(55-48(62)64-4)31-8-6-5-7-9-31/h5-17,20-21,24-25,28,39-42H,18-19,22-23,26-27H2,1-4H3,(H,50,53)(H,51,52)(H,54,61)(H,55,62)/t39-,40-,41-,42+/m0/s1
• InChIKey: WOIYRRLNYWJDNM-QSJDGAHRSA-N
• XLogP: 6.62
• TPSA: 210.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.99
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 146518914) is methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC(=O)CN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)ccc5c4)cc3)[nH]1)OCCO2)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is WOIYRRLNYWJDNM-QSJDGAHRSA-N. The full InChI is InChI=1S/C49H50N8O9/c1-28(2)41(54-47(61)63-3)45(59)57-27-49(65-18-19-66-49)23-40(57)44-51-24-37(52-44)30-12-10-29(11-13-30)32-14-15-34-21-35(17-16-33(34)20-32)38-25-50-43(53-38)39-22-36(58)26-56(39)46(60)42(55-48(62)64-4)31-8-6-5-7-9-31/h5-17,20-21,24-25,28,39-42H,18-19,22-23,26-27H2,1-4H3,(H,50,53)(H,51,52)(H,54,61)(H,55,62)/t39-,40-,41-,42+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 894.99 g/mol, XLogP of 6.62, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 146518914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).