2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide

C38H44N8O8 — CID 167010652

IUPAC2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide
SMILESCc1cn(CCC(=O)NCC(C)C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)C(C)CNC(=O)CCn4cc(C)c(=O)[nH]c4=O)cc3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C38H44N8O8/c1-23(19-39-31(47)15-17-45-21-25(3)35(51)43-37(45)53)33(49)41-29-11-7-27(8-12-29)5-6-28-9-13-30(14-10-28)42-34(50)24(2)20-40-32(48)16-18-46-22-26(4)36(52)44-38(46)54/h5-14,21-24H,15-20H2,1-4H3,(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,43,51,53)(H,44,52,54)/b6-5+
InChIKeyDAICRAGGGULEJH-AATRIKPKSA-N
MW740.82 g/mol
LogP1.74
Rot. Bonds16

About 2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide

2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide (PubChem CID 167010652) has the molecular formula C38H44N8O8 and a molecular weight of 740.82 g/mol. Its IUPAC name is 2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide
PubChem CID167010652
Molecular FormulaC38H44N8O8
Molecular Weight740.82 g/mol
Exact Mass740.33
IUPAC Name2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide
SMILESCc1cn(CCC(=O)NCC(C)C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)C(C)CNC(=O)CCn4cc(C)c(=O)[nH]c4=O)cc3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C38H44N8O8/c1-23(19-39-31(47)15-17-45-21-25(3)35(51)43-37(45)53)33(49)41-29-11-7-27(8-12-29)5-6-28-9-13-30(14-10-28)42-34(50)24(2)20-40-32(48)16-18-46-22-26(4)36(52)44-38(46)54/h5-14,21-24H,15-20H2,1-4H3,(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,43,51,53)(H,44,52,54)/b6-5+
InChIKeyDAICRAGGGULEJH-AATRIKPKSA-N
XLogP1.74
TPSA226.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 51.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide?
The IUPAC name of 2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide (CID 167010652) is 2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide is Cc1cn(CCC(=O)NCC(C)C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)C(C)CNC(=O)CCn4cc(C)c(=O)[nH]c4=O)cc3)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide?
The InChIKey is DAICRAGGGULEJH-AATRIKPKSA-N. The full InChI is InChI=1S/C38H44N8O8/c1-23(19-39-31(47)15-17-45-21-25(3)35(51)43-37(45)53)33(49)41-29-11-7-27(8-12-29)5-6-28-9-13-30(14-10-28)42-34(50)24(2)20-40-32(48)16-18-46-22-26(4)36(52)44-38(46)54/h5-14,21-24H,15-20H2,1-4H3,(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,43,51,53)(H,44,52,54)/b6-5+.
What are the key properties of 2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide?
2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide has a molecular weight of 740.82 g/mol, XLogP of 1.74, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]-N-[4-[(E)-2-[4-[[2-methyl-3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]propanoyl]amino]phenyl]ethenyl]phenyl]propanamide is sourced from PubChem (CID 167010652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).