benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

C51H60N4O11 — CID 5459624

IUPACbenzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCOC)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C51H60N4O11/c1-6-7-28-52-48(58)47(40-26-27-42(65-34-44(57)63-4)41(32-40)49(59)64-5)55(30-31-62-3)43(56)21-15-10-16-29-54-35(2)45(50(60)66-33-36-17-11-8-12-18-36)46(53-51(54)61)39-24-22-38(23-25-39)37-19-13-9-14-20-37/h8-9,11-14,17-20,22-27,32,46-47H,6-7,10,15-16,21,28-31,33-34H2,1-5H3,(H,52,58)(H,53,61)
InChIKeySXKRSWLTCSZGJP-UHFFFAOYSA-N
MW905.06 g/mol
LogP7.47
Rot. Bonds24

About benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5459624) has the molecular formula C51H60N4O11 and a molecular weight of 905.06 g/mol. Its IUPAC name is benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5459624
Molecular FormulaC51H60N4O11
Molecular Weight905.06 g/mol
Exact Mass904.43
IUPAC Namebenzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCOC)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C51H60N4O11/c1-6-7-28-52-48(58)47(40-26-27-42(65-34-44(57)63-4)41(32-40)49(59)64-5)55(30-31-62-3)43(56)21-15-10-16-29-54-35(2)45(50(60)66-33-36-17-11-8-12-18-36)46(53-51(54)61)39-24-22-38(23-25-39)37-19-13-9-14-20-37/h8-9,11-14,17-20,22-27,32,46-47H,6-7,10,15-16,21,28-31,33-34H2,1-5H3,(H,52,58)(H,53,61)
InChIKeySXKRSWLTCSZGJP-UHFFFAOYSA-N
XLogP7.47
TPSA179.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.06
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 5459624) is benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCOC)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C.
What is the InChIKey of benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SXKRSWLTCSZGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N4O11/c1-6-7-28-52-48(58)47(40-26-27-42(65-34-44(57)63-4)41(32-40)49(59)64-5)55(30-31-62-3)43(56)21-15-10-16-29-54-35(2)45(50(60)66-33-36-17-11-8-12-18-36)46(53-51(54)61)39-24-22-38(23-25-39)37-19-13-9-14-20-37/h8-9,11-14,17-20,22-27,32,46-47H,6-7,10,15-16,21,28-31,33-34H2,1-5H3,(H,52,58)(H,53,61).
What are the key properties of benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 905.06 g/mol, XLogP of 7.47, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-(2-methoxyethyl)amino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5459624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).