benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

C46H48N4O6 — CID 5461654

IUPACbenzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n(CCNC(=O)CCCCCN2C(=O)NC(c3ccc(-c4ccccc4)cc3)C(C(=O)OCc3ccccc3)=C2C)c1C
InChIInChI=1S/C46H48N4O6/c1-32-39(44(52)55-3)30-40(37-20-12-6-13-21-37)49(32)29-27-47-41(51)22-14-7-15-28-50-33(2)42(45(53)56-31-34-16-8-4-9-17-34)43(48-46(50)54)38-25-23-36(24-26-38)35-18-10-5-11-19-35/h4-6,8-13,16-21,23-26,30,43H,7,14-15,22,27-29,31H2,1-3H3,(H,47,51)(H,48,54)
InChIKeyQQJCQLXSUFPKGX-UHFFFAOYSA-N
MW752.91 g/mol
LogP8.38
Rot. Bonds16

About benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5461654) has the molecular formula C46H48N4O6 and a molecular weight of 752.91 g/mol. Its IUPAC name is benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5461654
Molecular FormulaC46H48N4O6
Molecular Weight752.91 g/mol
Exact Mass752.36
IUPAC Namebenzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n(CCNC(=O)CCCCCN2C(=O)NC(c3ccc(-c4ccccc4)cc3)C(C(=O)OCc3ccccc3)=C2C)c1C
InChIInChI=1S/C46H48N4O6/c1-32-39(44(52)55-3)30-40(37-20-12-6-13-21-37)49(32)29-27-47-41(51)22-14-7-15-28-50-33(2)42(45(53)56-31-34-16-8-4-9-17-34)43(48-46(50)54)38-25-23-36(24-26-38)35-18-10-5-11-19-35/h4-6,8-13,16-21,23-26,30,43H,7,14-15,22,27-29,31H2,1-3H3,(H,47,51)(H,48,54)
InChIKeyQQJCQLXSUFPKGX-UHFFFAOYSA-N
XLogP8.38
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.91
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 5461654) is benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is COC(=O)c1cc(-c2ccccc2)n(CCNC(=O)CCCCCN2C(=O)NC(c3ccc(-c4ccccc4)cc3)C(C(=O)OCc3ccccc3)=C2C)c1C.
What is the InChIKey of benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QQJCQLXSUFPKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4O6/c1-32-39(44(52)55-3)30-40(37-20-12-6-13-21-37)49(32)29-27-47-41(51)22-14-7-15-28-50-33(2)42(45(53)56-31-34-16-8-4-9-17-34)43(48-46(50)54)38-25-23-36(24-26-38)35-18-10-5-11-19-35/h4-6,8-13,16-21,23-26,30,43H,7,14-15,22,27-29,31H2,1-3H3,(H,47,51)(H,48,54).
What are the key properties of benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 752.91 g/mol, XLogP of 8.38, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5461654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).