[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C44H44N12O5 — CID 66847847

IUPAC[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6ccc7nc[nH]c7c6)[nH]5)ccc4n3)cc2)[nH]1
InChIInChI=1S/C44H44N12O5/c1-24(2)39(54-44(60)61)43(59)56-16-4-6-37(56)41-46-20-34(52-41)26-9-7-25(8-10-26)33-19-45-32-17-27(11-14-30(32)51-33)35-21-47-40(53-35)36-5-3-15-55(36)38(57)22-48-42(58)28-12-13-29-31(18-28)50-23-49-29/h7-14,17-21,23-24,36-37,39,54H,3-6,15-16,22H2,1-2H3,(H,46,52)(H,47,53)(H,48,58)(H,49,50)(H,60,61)/t36-,37-,39-/m0/s1
InChIKeyYQYSBPVVZSGTTG-UZGNFBRWSA-N
MW820.92 g/mol
LogP6.00
Rot. Bonds11

About [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 66847847) has the molecular formula C44H44N12O5 and a molecular weight of 820.92 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID66847847
Molecular FormulaC44H44N12O5
Molecular Weight820.92 g/mol
Exact Mass820.36
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6ccc7nc[nH]c7c6)[nH]5)ccc4n3)cc2)[nH]1
InChIInChI=1S/C44H44N12O5/c1-24(2)39(54-44(60)61)43(59)56-16-4-6-37(56)41-46-20-34(52-41)26-9-7-25(8-10-26)33-19-45-32-17-27(11-14-30(32)51-33)35-21-47-40(53-35)36-5-3-15-55(36)38(57)22-48-42(58)28-12-13-29-31(18-28)50-23-49-29/h7-14,17-21,23-24,36-37,39,54H,3-6,15-16,22H2,1-2H3,(H,46,52)(H,47,53)(H,48,58)(H,49,50)(H,60,61)/t36-,37-,39-/m0/s1
InChIKeyYQYSBPVVZSGTTG-UZGNFBRWSA-N
XLogP6.00
TPSA230.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.92
LogP ≤ 56.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 66847847) is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6ccc7nc[nH]c7c6)[nH]5)ccc4n3)cc2)[nH]1.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is YQYSBPVVZSGTTG-UZGNFBRWSA-N. The full InChI is InChI=1S/C44H44N12O5/c1-24(2)39(54-44(60)61)43(59)56-16-4-6-37(56)41-46-20-34(52-41)26-9-7-25(8-10-26)33-19-45-32-17-27(11-14-30(32)51-33)35-21-47-40(53-35)36-5-3-15-55(36)38(57)22-48-42(58)28-12-13-29-31(18-28)50-23-49-29/h7-14,17-21,23-24,36-37,39,54H,3-6,15-16,22H2,1-2H3,(H,46,52)(H,47,53)(H,48,58)(H,49,50)(H,60,61)/t36-,37-,39-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 820.92 g/mol, XLogP of 6.00, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66847847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).