[2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate

C40H40BrN9O9 — CID 146351407

About [2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate

[2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate (PubChem CID 146351407) has the molecular formula C40H40BrN9O9 and a molecular weight of 870.72 g/mol. Its IUPAC name is [2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate
• PubChem CID: 146351407
• Molecular Formula: C40H40BrN9O9
• Molecular Weight: 870.72 g/mol
• Exact Mass: 869.21
• IUPAC Name: [2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate
• SMILES: COc1cccc(CN(CCOC(=O)[C@H](C)OC(=O)COC(=O)CCC(=O)N2CCN=C2Nc2ccc3nccnc3c2Br)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
• InChI: InChI=1S/C40H40BrN9O9/c1-25(59-35(53)24-58-34(52)13-12-33(51)50-17-16-44-39(50)48-31-10-11-32-37(36(31)41)43-15-14-42-32)38(54)57-19-18-49(23-26-4-3-5-30(20-26)56-2)40(55)47-29-8-6-27(7-9-29)28-21-45-46-22-28/h3-11,14-15,20-22,25H,12-13,16-19,23-24H2,1-2H3,(H,44,48)(H,45,46)(H,47,55)/t25-/m0/s1
• InChIKey: MCQNVLQKAZBKBO-VWLOTQADSA-N
• XLogP: 4.93
• TPSA: 219.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.72
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate?

The IUPAC name of [2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate (CID 146351407) is [2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate.

What is the SMILES notation for [2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate?

The canonical SMILES for [2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate is COc1cccc(CN(CCOC(=O)[C@H](C)OC(=O)COC(=O)CCC(=O)N2CCN=C2Nc2ccc3nccnc3c2Br)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.

What is the InChIKey of [2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate?

The InChIKey is MCQNVLQKAZBKBO-VWLOTQADSA-N. The full InChI is InChI=1S/C40H40BrN9O9/c1-25(59-35(53)24-58-34(52)13-12-33(51)50-17-16-44-39(50)48-31-10-11-32-37(36(31)41)43-15-14-42-32)38(54)57-19-18-49(23-26-4-3-5-30(20-26)56-2)40(55)47-29-8-6-27(7-9-29)28-21-45-46-22-28/h3-11,14-15,20-22,25H,12-13,16-19,23-24H2,1-2H3,(H,44,48)(H,45,46)(H,47,55)/t25-/m0/s1.

What are the key properties of [2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate?

[2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate has a molecular weight of 870.72 g/mol, XLogP of 4.93, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate is sourced from PubChem (CID 146351407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).