N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide

C56H56F2N12O6 — CID 91068867

About N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide

N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide (PubChem CID 91068867) has the molecular formula C56H56F2N12O6 and a molecular weight of 1031.14 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide
• PubChem CID: 91068867
• Molecular Formula: C56H56F2N12O6
• Molecular Weight: 1031.14 g/mol
• Exact Mass: 1030.44
• IUPAC Name: N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide
• SMILES: C[C@@H](CCC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1)Cn1c(C(=O)Nn2c(C(=O)N[C@H](C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)c3nc4ccccc4[nH]3)C(C)(C)C)cc3cc(F)cc(F)c32)cc2ccccc21
• InChI: InChI=1S/C56H56F2N12O6/c1-30(17-18-46(71)65-26-35-23-34(65)27-67(35)54(75)49-59-39-12-6-7-13-40(39)60-49)25-69-43-16-10-5-11-31(43)20-44(69)52(73)64-70-45(21-32-19-33(57)22-38(58)47(32)70)51(72)63-48(56(2,3)4)53(74)66-28-37-24-36(66)29-68(37)55(76)50-61-41-14-8-9-15-42(41)62-50/h5-16,19-22,30,34-37,48H,17-18,23-29H2,1-4H3,(H,59,60)(H,61,62)(H,63,72)(H,64,73)/t30-,34-,35-,36-,37-,48+/m0/s1
• InChIKey: SCVZPRDXKLTHPU-KPHUIYLXSA-N
• XLogP: 6.82
• TPSA: 206.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.14
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide (CID 91068867) is N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide is C[C@@H](CCC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1)Cn1c(C(=O)Nn2c(C(=O)N[C@H](C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)c3nc4ccccc4[nH]3)C(C)(C)C)cc3cc(F)cc(F)c32)cc2ccccc21.

What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide?

The InChIKey is SCVZPRDXKLTHPU-KPHUIYLXSA-N. The full InChI is InChI=1S/C56H56F2N12O6/c1-30(17-18-46(71)65-26-35-23-34(65)27-67(35)54(75)49-59-39-12-6-7-13-40(39)60-49)25-69-43-16-10-5-11-31(43)20-44(69)52(73)64-70-45(21-32-19-33(57)22-38(58)47(32)70)51(72)63-48(56(2,3)4)53(74)66-28-37-24-36(66)29-68(37)55(76)50-61-41-14-8-9-15-42(41)62-50/h5-16,19-22,30,34-37,48H,17-18,23-29H2,1-4H3,(H,59,60)(H,61,62)(H,63,72)(H,64,73)/t30-,34-,35-,36-,37-,48+/m0/s1.

What are the key properties of N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide?

N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide has a molecular weight of 1031.14 g/mol, XLogP of 6.82, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[1-[(2S)-5-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-5-oxopentyl]indole-2-carbonyl]amino]-5,7-difluoroindole-2-carboxamide is sourced from PubChem (CID 91068867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).