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

C38H38BrN9O7 — CID 153317938

IUPAC[1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate
SMILESCOc1cccc(CN(CCOC(=O)C(C)OC(=O)CCC(=O)N2CCN=C2Nc2ccc3nccnc3c2Br)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C38H38BrN9O7/c1-24(55-33(50)13-12-32(49)48-17-16-42-37(48)46-30-10-11-31-35(34(30)39)41-15-14-40-31)36(51)54-19-18-47(23-25-4-3-5-29(20-25)53-2)38(52)45-28-8-6-26(7-9-28)27-21-43-44-22-27/h3-11,14-15,20-22,24H,12-13,16-19,23H2,1-2H3,(H,42,46)(H,43,44)(H,45,52)
InChIKeyYQSMRQANXHUPHR-UHFFFAOYSA-N
MW812.68 g/mol
LogP5.39
Rot. Bonds14

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

[1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate (PubChem CID 153317938) has the molecular formula C38H38BrN9O7 and a molecular weight of 812.68 g/mol. Its IUPAC name is [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name[1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate
PubChem CID153317938
Molecular FormulaC38H38BrN9O7
Molecular Weight812.68 g/mol
Exact Mass811.21
IUPAC Name[1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate
SMILESCOc1cccc(CN(CCOC(=O)C(C)OC(=O)CCC(=O)N2CCN=C2Nc2ccc3nccnc3c2Br)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C38H38BrN9O7/c1-24(55-33(50)13-12-32(49)48-17-16-42-37(48)46-30-10-11-31-35(34(30)39)41-15-14-40-31)36(51)54-19-18-47(23-25-4-3-5-29(20-25)53-2)38(52)45-28-8-6-26(7-9-28)27-21-43-44-22-27/h3-11,14-15,20-22,24H,12-13,16-19,23H2,1-2H3,(H,42,46)(H,43,44)(H,45,52)
InChIKeyYQSMRQANXHUPHR-UHFFFAOYSA-N
XLogP5.39
TPSA193.33 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.68
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate?
The IUPAC name of [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate (CID 153317938) is [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate.
What is the SMILES notation for [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate?
The canonical SMILES for [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate is COc1cccc(CN(CCOC(=O)C(C)OC(=O)CCC(=O)N2CCN=C2Nc2ccc3nccnc3c2Br)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate?
The InChIKey is YQSMRQANXHUPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38BrN9O7/c1-24(55-33(50)13-12-32(49)48-17-16-42-37(48)46-30-10-11-31-35(34(30)39)41-15-14-40-31)36(51)54-19-18-47(23-25-4-3-5-29(20-25)53-2)38(52)45-28-8-6-26(7-9-28)27-21-43-44-22-27/h3-11,14-15,20-22,24H,12-13,16-19,23H2,1-2H3,(H,42,46)(H,43,44)(H,45,52).
What are the key properties of [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate?
[1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate has a molecular weight of 812.68 g/mol, XLogP of 5.39, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate is sourced from PubChem (CID 153317938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).