methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-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 123804328

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-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-(1H-indazole-3-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 123804328) 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-(1H-indazole-3-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-(1H-indazole-3-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: 123804328
• 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-(1H-indazole-3-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)c6n[nH]c7ccccc67)[nH]5)ccc4n3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H46N12O5/c1-25(2)39(53-45(61)62-3)44(60)57-19-7-11-37(57)42-47-22-34(51-42)27-14-12-26(13-15-27)33-21-46-32-20-28(16-17-31(32)50-33)35-23-48-41(52-35)36-10-6-18-56(36)38(58)24-49-43(59)40-29-8-4-5-9-30(29)54-55-40/h4-5,8-9,12-17,20-23,25,36-37,39H,6-7,10-11,18-19,24H2,1-3H3,(H,47,51)(H,48,52)(H,49,59)(H,53,61)(H,54,55)/t36-,37-,39-/m0/s1
• InChIKey: KBUDESYIRKBNIN-UZGNFBRWSA-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-(1H-indazole-3-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-(1H-indazole-3-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 123804328) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-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-(1H-indazole-3-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-(1H-indazole-3-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)c6n[nH]c7ccccc67)[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-(1H-indazole-3-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 KBUDESYIRKBNIN-UZGNFBRWSA-N. The full InChI is InChI=1S/C45H46N12O5/c1-25(2)39(53-45(61)62-3)44(60)57-19-7-11-37(57)42-47-22-34(51-42)27-14-12-26(13-15-27)33-21-46-32-20-28(16-17-31(32)50-33)35-23-48-41(52-35)36-10-6-18-56(36)38(58)24-49-43(59)40-29-8-4-5-9-30(29)54-55-40/h4-5,8-9,12-17,20-23,25,36-37,39H,6-7,10-11,18-19,24H2,1-3H3,(H,47,51)(H,48,52)(H,49,59)(H,53,61)(H,54,55)/t36-,37-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-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-(1H-indazole-3-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-(1H-indazole-3-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 123804328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).