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

C46H58N8O6 — CID 144506660

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

methyl N-[(2S)-1-[(2S)-2-[5-[2-[7-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144506660) has the molecular formula C46H58N8O6 and a molecular weight of 819.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[7-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-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-[2-[7-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144506660
• Molecular Formula: C46H58N8O6
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[7-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(C#Cc2ccc(C#Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c3c2CC2(CCCCC2)C3)[nH]1)C(C)C
• InChI: InChI=1S/C46H58N8O6/c1-28(2)38(51-44(57)59-5)42(55)53-22-10-12-36(53)40-47-26-32(49-40)18-16-30-14-15-31(35-25-46(24-34(30)35)20-8-7-9-21-46)17-19-33-27-48-41(50-33)37-13-11-23-54(37)43(56)39(29(3)4)52-45(58)60-6/h14-15,26-29,36-39H,7-13,20-25H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t36-,37?,38-,39-/m0/s1
• InChIKey: XIXCTBVDSMNDSF-JMMADWMLSA-N
• XLogP: 6.07
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[7-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-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-[2-[7-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144506660) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[7-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-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-[2-[7-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-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-[2-[7-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(C#Cc2ccc(C#Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c3c2CC2(CCCCC2)C3)[nH]1)C(C)C.

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

The InChIKey is XIXCTBVDSMNDSF-JMMADWMLSA-N. The full InChI is InChI=1S/C46H58N8O6/c1-28(2)38(51-44(57)59-5)42(55)53-22-10-12-36(53)40-47-26-32(49-40)18-16-30-14-15-31(35-25-46(24-34(30)35)20-8-7-9-21-46)17-19-33-27-48-41(50-33)37-13-11-23-54(37)43(56)39(29(3)4)52-45(58)60-6/h14-15,26-29,36-39H,7-13,20-25H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t36-,37?,38-,39-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[2-[7-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 819.02 g/mol, XLogP of 6.07, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[7-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144506660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).