methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate

C49H60N8O8 — CID 144506332

About methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate (PubChem CID 144506332) has the molecular formula C49H60N8O8 and a molecular weight of 889.07 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate
• PubChem CID: 144506332
• Molecular Formula: C49H60N8O8
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.45
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5C(=O)C(NC(=O)OC)C(C)C)OCCO6)[nH]4)cc3)c3c2CC2(CCCC2)C3)[nH]1)=C(C)C
• InChI: InChI=1S/C49H60N8O8/c1-28(2)40(54-46(60)62-5)44(58)56-19-9-10-38(56)42-51-26-37(53-42)33-16-15-32(34-22-48(23-35(33)34)17-7-8-18-48)30-11-13-31(14-12-30)36-25-50-43(52-36)39-24-49(64-20-21-65-49)27-57(39)45(59)41(29(3)4)55-47(61)63-6/h11-16,25-26,29,38-39,41H,7-10,17-24,27H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t38-,39-,41?/m0/s1
• InChIKey: PZPIPIJOZRIQQU-NQJUDSLISA-N
• XLogP: 7.50
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate (CID 144506332) is methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5C(=O)C(NC(=O)OC)C(C)C)OCCO6)[nH]4)cc3)c3c2CC2(CCCC2)C3)[nH]1)=C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate?

The InChIKey is PZPIPIJOZRIQQU-NQJUDSLISA-N. The full InChI is InChI=1S/C49H60N8O8/c1-28(2)40(54-46(60)62-5)44(58)56-19-9-10-38(56)42-51-26-37(53-42)33-16-15-32(34-22-48(23-35(33)34)17-7-8-18-48)30-11-13-31(14-12-30)36-25-50-43(52-36)39-24-49(64-20-21-65-49)27-57(39)45(59)41(29(3)4)55-47(61)63-6/h11-16,25-26,29,38-39,41H,7-10,17-24,27H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t38-,39-,41?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate has a molecular weight of 889.07 g/mol, XLogP of 7.50, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[7-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate is sourced from PubChem (CID 144506332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).