methyl N-[(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]carbamate

C45H46N12O5 — CID 57470431

About methyl N-[(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]carbamate

methyl N-[(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]carbamate (PubChem CID 57470431) has the molecular formula C45H46N12O5 and a molecular weight of 834.94 g/mol. Its IUPAC name is methyl N-[(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]carbamate.

Molecular Properties

• Compound Name: methyl N-[(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]carbamate
• PubChem CID: 57470431
• Molecular Formula: C45H46N12O5
• Molecular Weight: 834.94 g/mol
• Exact Mass: 834.37
• IUPAC Name: methyl N-[(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]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6ccc7nc[nH]c7c6)[nH]5)ccc4n3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H46N12O5/c1-25(2)40(55-45(61)62-3)44(60)57-17-5-7-38(57)42-47-21-35(53-42)27-10-8-26(9-11-27)34-20-46-33-18-28(12-15-31(33)52-34)36-22-48-41(54-36)37-6-4-16-56(37)39(58)23-49-43(59)29-13-14-30-32(19-29)51-24-50-30/h8-15,18-22,24-25,37-38,40H,4-7,16-17,23H2,1-3H3,(H,47,53)(H,48,54)(H,49,59)(H,50,51)(H,55,61)/t37-,38-,40-/m0/s1
• InChIKey: FFVSYTMYZHHFDF-ZHTZQEILSA-N
• XLogP: 6.09
• TPSA: 219.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.94
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(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]carbamate?

The IUPAC name of methyl N-[(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]carbamate (CID 57470431) is methyl N-[(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]carbamate.

What is the SMILES notation for methyl N-[(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]carbamate?

The canonical SMILES for methyl N-[(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]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6ccc7nc[nH]c7c6)[nH]5)ccc4n3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(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]carbamate?

The InChIKey is FFVSYTMYZHHFDF-ZHTZQEILSA-N. The full InChI is InChI=1S/C45H46N12O5/c1-25(2)40(55-45(61)62-3)44(60)57-17-5-7-38(57)42-47-21-35(53-42)27-10-8-26(9-11-27)34-20-46-33-18-28(12-15-31(33)52-34)36-22-48-41(54-36)37-6-4-16-56(37)39(58)23-49-43(59)29-13-14-30-32(19-29)51-24-50-30/h8-15,18-22,24-25,37-38,40H,4-7,16-17,23H2,1-3H3,(H,47,53)(H,48,54)(H,49,59)(H,50,51)(H,55,61)/t37-,38-,40-/m0/s1.

What are the key properties of methyl N-[(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]carbamate?

methyl N-[(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]carbamate has a molecular weight of 834.94 g/mol, XLogP of 6.09, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(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]carbamate is sourced from PubChem (CID 57470431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).