benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C53H56F2N8O4 — CID 130320727

IUPACbenzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](N)C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OCc6ccccc6)C(C)C)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C53H56F2N8O4/c1-28(2)44(56)49(64)62-27-52(18-19-52)24-43(62)47-57-25-42(60-47)33-12-16-37-36-15-11-31(21-38(36)53(54,55)39(37)22-33)32-13-17-40-41(23-32)59-48(58-40)46-34-10-14-35(20-34)63(46)50(65)45(29(3)4)61-51(66)67-26-30-8-6-5-7-9-30/h5-9,11-13,15-17,21-23,25,28-29,34-35,43-46H,10,14,18-20,24,26-27,56H2,1-4H3,(H,57,60)(H,58,59)(H,61,66)/t34-,35+,43-,44-,45-,46-/m0/s1
InChIKeyITSHOGQHTWPMIV-HHQHEJMTSA-N
MW907.08 g/mol
LogP9.78
Rot. Bonds11

About benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130320727) has the molecular formula C53H56F2N8O4 and a molecular weight of 907.08 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID130320727
Molecular FormulaC53H56F2N8O4
Molecular Weight907.08 g/mol
Exact Mass906.44
IUPAC Namebenzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](N)C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OCc6ccccc6)C(C)C)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C53H56F2N8O4/c1-28(2)44(56)49(64)62-27-52(18-19-52)24-43(62)47-57-25-42(60-47)33-12-16-37-36-15-11-31(21-38(36)53(54,55)39(37)22-33)32-13-17-40-41(23-32)59-48(58-40)46-34-10-14-35(20-34)63(46)50(65)45(29(3)4)61-51(66)67-26-30-8-6-5-7-9-30/h5-9,11-13,15-17,21-23,25,28-29,34-35,43-46H,10,14,18-20,24,26-27,56H2,1-4H3,(H,57,60)(H,58,59)(H,61,66)/t34-,35+,43-,44-,45-,46-/m0/s1
InChIKeyITSHOGQHTWPMIV-HHQHEJMTSA-N
XLogP9.78
TPSA162.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.08
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130320727) is benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](N)C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OCc6ccccc6)C(C)C)[nH]c5c4)ccc2-3)[nH]1.
What is the InChIKey of benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ITSHOGQHTWPMIV-HHQHEJMTSA-N. The full InChI is InChI=1S/C53H56F2N8O4/c1-28(2)44(56)49(64)62-27-52(18-19-52)24-43(62)47-57-25-42(60-47)33-12-16-37-36-15-11-31(21-38(36)53(54,55)39(37)22-33)32-13-17-40-41(23-32)59-48(58-40)46-34-10-14-35(20-34)63(46)50(65)45(29(3)4)61-51(66)67-26-30-8-6-5-7-9-30/h5-9,11-13,15-17,21-23,25,28-29,34-35,43-46H,10,14,18-20,24,26-27,56H2,1-4H3,(H,57,60)(H,58,59)(H,61,66)/t34-,35+,43-,44-,45-,46-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 907.08 g/mol, XLogP of 9.78, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130320727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).