4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide

C25H31N7O4 — CID 137415346

IUPAC4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide
SMILESC[C@@](N)(CO)C(=O)Nc1ccc(C(=O)Nc2ccn(-c3ccc(CNCCCN)cc3)c(=O)n2)cc1
InChIInChI=1S/C25H31N7O4/c1-25(27,16-33)23(35)29-19-7-5-18(6-8-19)22(34)30-21-11-14-32(24(36)31-21)20-9-3-17(4-10-20)15-28-13-2-12-26/h3-11,14,28,33H,2,12-13,15-16,26-27H2,1H3,(H,29,35)(H,30,31,34,36)/t25-/m1/s1
InChIKeyANFGLEZNJZIJLA-RUZDIDTESA-N
MW493.57 g/mol
LogP0.57
Rot. Bonds11

About 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide

4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 137415346) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID137415346
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide
SMILESC[C@@](N)(CO)C(=O)Nc1ccc(C(=O)Nc2ccn(-c3ccc(CNCCCN)cc3)c(=O)n2)cc1
InChIInChI=1S/C25H31N7O4/c1-25(27,16-33)23(35)29-19-7-5-18(6-8-19)22(34)30-21-11-14-32(24(36)31-21)20-9-3-17(4-10-20)15-28-13-2-12-26/h3-11,14,28,33H,2,12-13,15-16,26-27H2,1H3,(H,29,35)(H,30,31,34,36)/t25-/m1/s1
InChIKeyANFGLEZNJZIJLA-RUZDIDTESA-N
XLogP0.57
TPSA177.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide (CID 137415346) is 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide is C[C@@](N)(CO)C(=O)Nc1ccc(C(=O)Nc2ccn(-c3ccc(CNCCCN)cc3)c(=O)n2)cc1.
What is the InChIKey of 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is ANFGLEZNJZIJLA-RUZDIDTESA-N. The full InChI is InChI=1S/C25H31N7O4/c1-25(27,16-33)23(35)29-19-7-5-18(6-8-19)22(34)30-21-11-14-32(24(36)31-21)20-9-3-17(4-10-20)15-28-13-2-12-26/h3-11,14,28,33H,2,12-13,15-16,26-27H2,1H3,(H,29,35)(H,30,31,34,36)/t25-/m1/s1.
What are the key properties of 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide?
4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 493.57 g/mol, XLogP of 0.57, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 137415346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).