[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C54H56F2N8O6 — CID 130300790

IUPAC[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6C7CCC(C7)N6C(=O)C(NC(=O)OCc6ccccc6)C(C)C)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C54H56F2N8O6/c1-28(2)44(61-51(67)68)49(65)63-27-53(18-19-53)24-43(63)47-57-25-42(60-47)33-12-16-37-36-15-11-31(21-38(36)54(55,56)39(37)22-33)32-13-17-40-41(23-32)59-48(58-40)46-34-10-14-35(20-34)64(46)50(66)45(29(3)4)62-52(69)70-26-30-8-6-5-7-9-30/h5-9,11-13,15-17,21-23,25,28-29,34-35,43-46,61H,10,14,18-20,24,26-27H2,1-4H3,(H,57,60)(H,58,59)(H,62,69)(H,67,68)/t34?,35?,43?,44?,45?,46-/m0/s1
InChIKeyHFUULGKWLDFUBF-LPCGROTPSA-N
MW951.09 g/mol
LogP10.09
Rot. Bonds12

About [1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 130300790) has the molecular formula C54H56F2N8O6 and a molecular weight of 951.09 g/mol. Its IUPAC name is [1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID130300790
Molecular FormulaC54H56F2N8O6
Molecular Weight951.09 g/mol
Exact Mass950.43
IUPAC Name[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6C7CCC(C7)N6C(=O)C(NC(=O)OCc6ccccc6)C(C)C)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C54H56F2N8O6/c1-28(2)44(61-51(67)68)49(65)63-27-53(18-19-53)24-43(63)47-57-25-42(60-47)33-12-16-37-36-15-11-31(21-38(36)54(55,56)39(37)22-33)32-13-17-40-41(23-32)59-48(58-40)46-34-10-14-35(20-34)64(46)50(66)45(29(3)4)62-52(69)70-26-30-8-6-5-7-9-30/h5-9,11-13,15-17,21-23,25,28-29,34-35,43-46,61H,10,14,18-20,24,26-27H2,1-4H3,(H,57,60)(H,58,59)(H,62,69)(H,67,68)/t34?,35?,43?,44?,45?,46-/m0/s1
InChIKeyHFUULGKWLDFUBF-LPCGROTPSA-N
XLogP10.09
TPSA185.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.09
LogP ≤ 510.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 130300790) is [1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)C(NC(=O)O)C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6C7CCC(C7)N6C(=O)C(NC(=O)OCc6ccccc6)C(C)C)[nH]c5c4)ccc2-3)[nH]1.
What is the InChIKey of [1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is HFUULGKWLDFUBF-LPCGROTPSA-N. The full InChI is InChI=1S/C54H56F2N8O6/c1-28(2)44(61-51(67)68)49(65)63-27-53(18-19-53)24-43(63)47-57-25-42(60-47)33-12-16-37-36-15-11-31(21-38(36)54(55,56)39(37)22-33)32-13-17-40-41(23-32)59-48(58-40)46-34-10-14-35(20-34)64(46)50(66)45(29(3)4)62-52(69)70-26-30-8-6-5-7-9-30/h5-9,11-13,15-17,21-23,25,28-29,34-35,43-46,61H,10,14,18-20,24,26-27H2,1-4H3,(H,57,60)(H,58,59)(H,62,69)(H,67,68)/t34?,35?,43?,44?,45?,46-/m0/s1.
What are the key properties of [1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 951.09 g/mol, XLogP of 10.09, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 130300790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).