1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea

C28H39N5O2 — CID 45484135

IUPAC1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea
SMILESCCCCNC(=O)NCc1ccc(CN2C(=O)C(CCc3ccccc3)(CC(C)C)N=C2N)cc1
InChIInChI=1S/C28H39N5O2/c1-4-5-17-30-27(35)31-19-23-11-13-24(14-12-23)20-33-25(34)28(18-21(2)3,32-26(33)29)16-15-22-9-7-6-8-10-22/h6-14,21H,4-5,15-20H2,1-3H3,(H2,29,32)(H2,30,31,35)
InChIKeyVASRCYVPCXINGR-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.36
Rot. Bonds12

About 1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea

1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea (PubChem CID 45484135) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea.

Molecular Properties

Compound Name1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea
PubChem CID45484135
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC Name1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea
SMILESCCCCNC(=O)NCc1ccc(CN2C(=O)C(CCc3ccccc3)(CC(C)C)N=C2N)cc1
InChIInChI=1S/C28H39N5O2/c1-4-5-17-30-27(35)31-19-23-11-13-24(14-12-23)20-33-25(34)28(18-21(2)3,32-26(33)29)16-15-22-9-7-6-8-10-22/h6-14,21H,4-5,15-20H2,1-3H3,(H2,29,32)(H2,30,31,35)
InChIKeyVASRCYVPCXINGR-UHFFFAOYSA-N
XLogP4.36
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
The IUPAC name of 1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea (CID 45484135) is 1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea.
What is the SMILES notation for 1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
The canonical SMILES for 1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea is CCCCNC(=O)NCc1ccc(CN2C(=O)C(CCc3ccccc3)(CC(C)C)N=C2N)cc1.
What is the InChIKey of 1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
The InChIKey is VASRCYVPCXINGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-4-5-17-30-27(35)31-19-23-11-13-24(14-12-23)20-33-25(34)28(18-21(2)3,32-26(33)29)16-15-22-9-7-6-8-10-22/h6-14,21H,4-5,15-20H2,1-3H3,(H2,29,32)(H2,30,31,35).
What are the key properties of 1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea has a molecular weight of 477.65 g/mol, XLogP of 4.36, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-amino-4-(2-methylpropyl)-5-oxo-4-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]methyl]-3-butylurea is sourced from PubChem (CID 45484135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).