tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid

C37H46N8O5 — CID 122555078

About tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid

tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid (PubChem CID 122555078) has the molecular formula C37H46N8O5 and a molecular weight of 682.83 g/mol. Its IUPAC name is tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid
• PubChem CID: 122555078
• Molecular Formula: C37H46N8O5
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.36
• IUPAC Name: tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid
• SMILES: Cc1nc2c(cc1-c1ccc(C[C@H](NC(=O)C3CCC(CN(C(=O)O)C(C)(C)C)CC3)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc1)NCCN2
• InChI: InChI=1S/C37H46N8O5/c1-21-27(19-30-32(40-21)39-16-15-38-30)24-9-5-22(6-10-24)17-31(34(47)41-26-13-14-28-29(18-26)44-35(48)43-28)42-33(46)25-11-7-23(8-12-25)20-45(36(49)50)37(2,3)4/h5-6,9-10,13-14,18-19,23,25,31,38H,7-8,11-12,15-17,20H2,1-4H3,(H,39,40)(H,41,47)(H,42,46)(H,49,50)(H2,43,44,48)/t23?,25?,31-/m0/s1
• InChIKey: WRGJKSWTWIPJNE-PZUXRTOTSA-N
• XLogP: 5.31
• TPSA: 184.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid?

The IUPAC name of tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid (CID 122555078) is tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid.

What is the SMILES notation for tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid?

The canonical SMILES for tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid is Cc1nc2c(cc1-c1ccc(C[C@H](NC(=O)C3CCC(CN(C(=O)O)C(C)(C)C)CC3)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc1)NCCN2.

What is the InChIKey of tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid?

The InChIKey is WRGJKSWTWIPJNE-PZUXRTOTSA-N. The full InChI is InChI=1S/C37H46N8O5/c1-21-27(19-30-32(40-21)39-16-15-38-30)24-9-5-22(6-10-24)17-31(34(47)41-26-13-14-28-29(18-26)44-35(48)43-28)42-33(46)25-11-7-23(8-12-25)20-45(36(49)50)37(2,3)4/h5-6,9-10,13-14,18-19,23,25,31,38H,7-8,11-12,15-17,20H2,1-4H3,(H,39,40)(H,41,47)(H,42,46)(H,49,50)(H2,43,44,48)/t23?,25?,31-/m0/s1.

What are the key properties of tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid?

tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid has a molecular weight of 682.83 g/mol, XLogP of 5.31, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[4-[[(2S)-3-[4-(6-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamic acid is sourced from PubChem (CID 122555078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).