methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H64N8O7 — CID 144634431

About methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144634431) has the molecular formula C52H64N8O7 and a molecular weight of 913.13 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144634431
• Molecular Formula: C52H64N8O7
• Molecular Weight: 913.13 g/mol
• Exact Mass: 912.49
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CC(=O)C3C4)c3c2CC2(CCCC2)C3)[nH]1)C(C)C
• InChI: InChI=1S/C52H64N8O7/c1-27(2)44(57-50(64)66-5)48(62)59-19-9-11-40(59)46-53-25-38(55-46)30-15-16-32(43-34(30)21-33-35(43)22-42(33)61)29-13-14-31(37-24-52(23-36(29)37)17-7-8-18-52)39-26-54-47(56-39)41-12-10-20-60(41)49(63)45(28(3)4)58-51(65)67-6/h13-16,25-28,33,35,40-41,44-45H,7-12,17-24H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t33?,35?,40-,41+,44+,45?/m1/s1
• InChIKey: JSOWIPRGNVDQKS-FFUYINNNSA-N
• XLogP: 8.11
• TPSA: 191.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.13
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144634431) is methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CC(=O)C3C4)c3c2CC2(CCCC2)C3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JSOWIPRGNVDQKS-FFUYINNNSA-N. The full InChI is InChI=1S/C52H64N8O7/c1-27(2)44(57-50(64)66-5)48(62)59-19-9-11-40(59)46-53-25-38(55-46)30-15-16-32(43-34(30)21-33-35(43)22-42(33)61)29-13-14-31(37-24-52(23-36(29)37)17-7-8-18-52)39-26-54-47(56-39)41-12-10-20-60(41)49(63)45(28(3)4)58-51(65)67-6/h13-16,25-28,33,35,40-41,44-45H,7-12,17-24H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t33?,35?,40-,41+,44+,45?/m1/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 913.13 g/mol, XLogP of 8.11, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[7-[6-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144634431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).