5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide

C39H44N10O8 — CID 171352824

IUPAC5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide
SMILESCCC(C)n1c(C(=O)NC2CN=C(C(=O)NC)N(CC(C)C)C2=O)ncc(NC(=O)c2ncc(NC(=O)c3ccccc3)c(=O)n2Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C39H44N10O8/c1-7-23(4)49-32(36(53)45-28-18-41-30(34(51)40-5)47(37(28)54)20-22(2)3)43-19-29(39(49)56)46-35(52)31-42-17-27(44-33(50)25-11-9-8-10-12-25)38(55)48(31)21-24-13-15-26(57-6)16-14-24/h8-17,19,22-23,28H,7,18,20-21H2,1-6H3,(H,40,51)(H,44,50)(H,45,53)(H,46,52)
InChIKeyMNMUFQMFQCOVMK-UHFFFAOYSA-N
MW780.84 g/mol
LogP2.07
Rot. Bonds14

About 5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide

5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide (PubChem CID 171352824) has the molecular formula C39H44N10O8 and a molecular weight of 780.84 g/mol. Its IUPAC name is 5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide
PubChem CID171352824
Molecular FormulaC39H44N10O8
Molecular Weight780.84 g/mol
Exact Mass780.33
IUPAC Name5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide
SMILESCCC(C)n1c(C(=O)NC2CN=C(C(=O)NC)N(CC(C)C)C2=O)ncc(NC(=O)c2ncc(NC(=O)c3ccccc3)c(=O)n2Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C39H44N10O8/c1-7-23(4)49-32(36(53)45-28-18-41-30(34(51)40-5)47(37(28)54)20-22(2)3)43-19-29(39(49)56)46-35(52)31-42-17-27(44-33(50)25-11-9-8-10-12-25)38(55)48(31)21-24-13-15-26(57-6)16-14-24/h8-17,19,22-23,28H,7,18,20-21H2,1-6H3,(H,40,51)(H,44,50)(H,45,53)(H,46,52)
InChIKeyMNMUFQMFQCOVMK-UHFFFAOYSA-N
XLogP2.07
TPSA228.08 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.84
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide?
The IUPAC name of 5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide (CID 171352824) is 5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide.
What is the SMILES notation for 5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide?
The canonical SMILES for 5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide is CCC(C)n1c(C(=O)NC2CN=C(C(=O)NC)N(CC(C)C)C2=O)ncc(NC(=O)c2ncc(NC(=O)c3ccccc3)c(=O)n2Cc2ccc(OC)cc2)c1=O.
What is the InChIKey of 5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide?
The InChIKey is MNMUFQMFQCOVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N10O8/c1-7-23(4)49-32(36(53)45-28-18-41-30(34(51)40-5)47(37(28)54)20-22(2)3)43-19-29(39(49)56)46-35(52)31-42-17-27(44-33(50)25-11-9-8-10-12-25)38(55)48(31)21-24-13-15-26(57-6)16-14-24/h8-17,19,22-23,28H,7,18,20-21H2,1-6H3,(H,40,51)(H,44,50)(H,45,53)(H,46,52).
What are the key properties of 5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide?
5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide has a molecular weight of 780.84 g/mol, XLogP of 2.07, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzamido-N-[1-butan-2-yl-2-[[2-(methylcarbamoyl)-1-(2-methylpropyl)-6-oxo-4,5-dihydropyrimidin-5-yl]carbamoyl]-6-oxopyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxamide is sourced from PubChem (CID 171352824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).