methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H59IN8O7 — CID 163606325

About methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163606325) has the molecular formula C50H59IN8O7 and a molecular weight of 1010.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163606325
• Molecular Formula: C50H59IN8O7
• Molecular Weight: 1010.97 g/mol
• Exact Mass: 1010.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OI)C(C)C)[nH]5)cc4)c4c3CC3(CCCC3)C4O)cc2[nH]1)C(C)C
• InChI: InChI=1S/C50H59IN8O7/c1-27(2)41(56-48(63)65-5)46(61)59-23-9-11-39(59)45-53-35-19-16-31(24-36(35)54-45)32-17-18-33(40-34(32)25-50(43(40)60)20-6-7-21-50)29-12-14-30(15-13-29)37-26-52-44(55-37)38-10-8-22-58(38)47(62)42(28(3)4)57-49(64)66-51/h12-19,24,26-28,38-39,41-43,60H,6-11,20-23,25H2,1-5H3,(H,52,55)(H,53,54)(H,56,63)(H,57,64)/t38-,39-,41-,42-,43?/m0/s1
• InChIKey: HCCVCGXSGIYMFA-NGGJINKKSA-N
• XLogP: 9.25
• TPSA: 194.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.97
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163606325) is methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OI)C(C)C)[nH]5)cc4)c4c3CC3(CCCC3)C4O)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HCCVCGXSGIYMFA-NGGJINKKSA-N. The full InChI is InChI=1S/C50H59IN8O7/c1-27(2)41(56-48(63)65-5)46(61)59-23-9-11-39(59)45-53-35-19-16-31(24-36(35)54-45)32-17-18-33(40-34(32)25-50(43(40)60)20-6-7-21-50)29-12-14-30(15-13-29)37-26-52-44(55-37)38-10-8-22-58(38)47(62)42(28(3)4)57-49(64)66-51/h12-19,24,26-28,38-39,41-43,60H,6-11,20-23,25H2,1-5H3,(H,52,55)(H,53,54)(H,56,63)(H,57,64)/t38-,39-,41-,42-,43?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1010.97 g/mol, XLogP of 9.25, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[1-hydroxy-7-[4-[2-[(2S)-1-[(2S)-2-(iodooxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163606325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).