3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid

C67H67N11O5 — CID 87803728

IUPAC3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid
SMILESCc1ccc(-c2cn3ccnc3c(Nc3cccc(C(CC(=O)O)c4ccccc4C(=O)N(c4cc(-c5cn6ccnc6c(Nc6cccc(CC(=O)N(C)C)c6)n5)ccc4C)C(C)(C)C)c3)n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C67H67N11O5/c1-41-21-23-46(36-54(41)74-64(82)44-25-27-48(28-26-44)66(3,4)5)55-39-76-31-29-69-63(76)61(72-55)71-50-18-14-16-45(35-50)53(38-59(80)81)51-19-11-12-20-52(51)65(83)78(67(6,7)8)57-37-47(24-22-42(57)2)56-40-77-32-30-68-62(77)60(73-56)70-49-17-13-15-43(33-49)34-58(79)75(9)10/h11-33,35-37,39-40,53H,34,38H2,1-10H3,(H,70,73)(H,71,72)(H,74,82)(H,80,81)
InChIKeyQSVXJPDELUQQEC-UHFFFAOYSA-N
MW1106.34 g/mol
LogP13.44
Rot. Bonds16

About 3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid

3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid (PubChem CID 87803728) has the molecular formula C67H67N11O5 and a molecular weight of 1106.34 g/mol. Its IUPAC name is 3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid
PubChem CID87803728
Molecular FormulaC67H67N11O5
Molecular Weight1106.34 g/mol
Exact Mass1105.53
IUPAC Name3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid
SMILESCc1ccc(-c2cn3ccnc3c(Nc3cccc(C(CC(=O)O)c4ccccc4C(=O)N(c4cc(-c5cn6ccnc6c(Nc6cccc(CC(=O)N(C)C)c6)n5)ccc4C)C(C)(C)C)c3)n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C67H67N11O5/c1-41-21-23-46(36-54(41)74-64(82)44-25-27-48(28-26-44)66(3,4)5)55-39-76-31-29-69-63(76)61(72-55)71-50-18-14-16-45(35-50)53(38-59(80)81)51-19-11-12-20-52(51)65(83)78(67(6,7)8)57-37-47(24-22-42(57)2)56-40-77-32-30-68-62(77)60(73-56)70-49-17-13-15-43(33-49)34-58(79)75(9)10/h11-33,35-37,39-40,53H,34,38H2,1-10H3,(H,70,73)(H,71,72)(H,74,82)(H,80,81)
InChIKeyQSVXJPDELUQQEC-UHFFFAOYSA-N
XLogP13.44
TPSA191.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.34
LogP ≤ 513.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid (CID 87803728) is 3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid is Cc1ccc(-c2cn3ccnc3c(Nc3cccc(C(CC(=O)O)c4ccccc4C(=O)N(c4cc(-c5cn6ccnc6c(Nc6cccc(CC(=O)N(C)C)c6)n5)ccc4C)C(C)(C)C)c3)n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is QSVXJPDELUQQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H67N11O5/c1-41-21-23-46(36-54(41)74-64(82)44-25-27-48(28-26-44)66(3,4)5)55-39-76-31-29-69-63(76)61(72-55)71-50-18-14-16-45(35-50)53(38-59(80)81)51-19-11-12-20-52(51)65(83)78(67(6,7)8)57-37-47(24-22-42(57)2)56-40-77-32-30-68-62(77)60(73-56)70-49-17-13-15-43(33-49)34-58(79)75(9)10/h11-33,35-37,39-40,53H,34,38H2,1-10H3,(H,70,73)(H,71,72)(H,74,82)(H,80,81).
What are the key properties of 3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid?
3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 1106.34 g/mol, XLogP of 13.44, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-methylphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-[2-[tert-butyl-[5-[8-[3-[2-(dimethylamino)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 87803728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).