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

C45H55F2N7O4 — CID 90137297

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[3,3-difluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90137297) has the molecular formula C45H55F2N7O4 and a molecular weight of 795.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[3,3-difluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-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-[4-[3,3-difluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90137297
• Molecular Formula: C45H55F2N7O4
• Molecular Weight: 795.98 g/mol
• Exact Mass: 795.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[3,3-difluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-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)CC(C)C)[nH]4)c4c3C(F)(F)C3(CCCC3)C4)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H55F2N7O4/c1-26(2)22-37(55)53-20-8-10-35(53)40-49-25-34(51-40)31-17-16-30(38-32(31)23-44(45(38,46)47)18-6-7-19-44)28-12-14-29(15-13-28)33-24-48-41(50-33)36-11-9-21-54(36)42(56)39(27(3)4)52-43(57)58-5/h12-17,24-27,35-36,39H,6-11,18-23H2,1-5H3,(H,48,50)(H,49,51)(H,52,57)/t35-,36-,39-/m0/s1
• InChIKey: YDEWPTVTSIUIKG-YFTHYISFSA-N
• XLogP: 9.10
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.98
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[3,3-difluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-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-[4-[3,3-difluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90137297) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[3,3-difluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-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-[4-[3,3-difluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-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-[4-[3,3-difluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-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)CC(C)C)[nH]4)c4c3C(F)(F)C3(CCCC3)C4)cc2)[nH]1)C(C)C.

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

The InChIKey is YDEWPTVTSIUIKG-YFTHYISFSA-N. The full InChI is InChI=1S/C45H55F2N7O4/c1-26(2)22-37(55)53-20-8-10-35(53)40-49-25-34(51-40)31-17-16-30(38-32(31)23-44(45(38,46)47)18-6-7-19-44)28-12-14-29(15-13-28)33-24-48-41(50-33)36-11-9-21-54(36)42(56)39(27(3)4)52-43(57)58-5/h12-17,24-27,35-36,39H,6-11,18-23H2,1-5H3,(H,48,50)(H,49,51)(H,52,57)/t35-,36-,39-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[3,3-difluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 795.98 g/mol, XLogP of 9.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[3,3-difluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90137297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).