N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide

C25H33N7O6 — CID 146191626

IUPACN-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide
SMILESCCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2cncnc2)c1=O
InChIInChI=1S/C25H33N7O6/c1-4-16(5-2)11-29-21(34)14-32-10-6-7-19(25(32)38)31-23(36)18(8-9-20(33)24(37)26-3)30-22(35)17-12-27-15-28-13-17/h6-7,10,12-13,15-16,18H,4-5,8-9,11,14H2,1-3H3,(H,26,37)(H,29,34)(H,30,35)(H,31,36)
InChIKeyLVEZEMMYOFLCBZ-UHFFFAOYSA-N
MW527.58 g/mol
LogP0.02
Rot. Bonds14

About N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide

N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide (PubChem CID 146191626) has the molecular formula C25H33N7O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide.

Molecular Properties

Compound NameN-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide
PubChem CID146191626
Molecular FormulaC25H33N7O6
Molecular Weight527.58 g/mol
Exact Mass527.25
IUPAC NameN-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide
SMILESCCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2cncnc2)c1=O
InChIInChI=1S/C25H33N7O6/c1-4-16(5-2)11-29-21(34)14-32-10-6-7-19(25(32)38)31-23(36)18(8-9-20(33)24(37)26-3)30-22(35)17-12-27-15-28-13-17/h6-7,10,12-13,15-16,18H,4-5,8-9,11,14H2,1-3H3,(H,26,37)(H,29,34)(H,30,35)(H,31,36)
InChIKeyLVEZEMMYOFLCBZ-UHFFFAOYSA-N
XLogP0.02
TPSA181.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide?
The IUPAC name of N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide (CID 146191626) is N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide.
What is the SMILES notation for N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide?
The canonical SMILES for N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide is CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2cncnc2)c1=O.
What is the InChIKey of N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide?
The InChIKey is LVEZEMMYOFLCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O6/c1-4-16(5-2)11-29-21(34)14-32-10-6-7-19(25(32)38)31-23(36)18(8-9-20(33)24(37)26-3)30-22(35)17-12-27-15-28-13-17/h6-7,10,12-13,15-16,18H,4-5,8-9,11,14H2,1-3H3,(H,26,37)(H,29,34)(H,30,35)(H,31,36).
What are the key properties of N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide?
N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide has a molecular weight of 527.58 g/mol, XLogP of 0.02, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide is sourced from PubChem (CID 146191626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).