methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H58N8O7 — CID 118319133

About methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118319133) has the molecular formula C46H58N8O7 and a molecular weight of 835.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118319133
• Molecular Formula: C46H58N8O7
• Molecular Weight: 835.02 g/mol
• Exact Mass: 834.44
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3(CCOC3)CC4)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C46H58N8O7/c1-26(2)38(51-44(57)59-5)42(55)53-20-7-9-35(53)40-47-23-33(49-40)29-13-11-28(12-14-29)30-15-16-31(32-17-18-46(37(30)32)19-22-61-25-46)34-24-48-41(50-34)36-10-8-21-54(36)43(56)39(27(3)4)52-45(58)60-6/h11-16,23-24,26-27,35-36,38-39H,7-10,17-22,25H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t35-,36-,38-,39-,46?/m0/s1
• InChIKey: YXYZYXJAOOXMHJ-NPCBWPLGSA-N
• XLogP: 6.83
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.02
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118319133) is methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3(CCOC3)CC4)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YXYZYXJAOOXMHJ-NPCBWPLGSA-N. The full InChI is InChI=1S/C46H58N8O7/c1-26(2)38(51-44(57)59-5)42(55)53-20-7-9-35(53)40-47-23-33(49-40)29-13-11-28(12-14-29)30-15-16-31(32-17-18-46(37(30)32)19-22-61-25-46)34-24-48-41(50-34)36-10-8-21-54(36)43(56)39(27(3)4)52-45(58)60-6/h11-16,23-24,26-27,35-36,38-39H,7-10,17-22,25H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t35-,36-,38-,39-,46?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 835.02 g/mol, XLogP of 6.83, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,3'-oxolane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118319133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).