5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide

C34H43N5O2 — CID 137490679

IUPAC5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide
SMILESCC(C)CC[C@]1(c2ccccc2)N=C(N)N(Cc2ccc(C(C)(C)C)c(C(=O)N(C)C(C)c3ccncc3)c2)C1=O
InChIInChI=1S/C34H43N5O2/c1-23(2)15-18-34(27-11-9-8-10-12-27)31(41)39(32(35)37-34)22-25-13-14-29(33(4,5)6)28(21-25)30(40)38(7)24(3)26-16-19-36-20-17-26/h8-14,16-17,19-21,23-24H,15,18,22H2,1-7H3,(H2,35,37)/t24?,34-/m1/s1
InChIKeyMMFUXHLQAHOOSQ-PSEQAOQMSA-N
MW553.75 g/mol
LogP6.20
Rot. Bonds9

About 5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide

5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide (PubChem CID 137490679) has the molecular formula C34H43N5O2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide.

Molecular Properties

Compound Name5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide
PubChem CID137490679
Molecular FormulaC34H43N5O2
Molecular Weight553.75 g/mol
Exact Mass553.34
IUPAC Name5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide
SMILESCC(C)CC[C@]1(c2ccccc2)N=C(N)N(Cc2ccc(C(C)(C)C)c(C(=O)N(C)C(C)c3ccncc3)c2)C1=O
InChIInChI=1S/C34H43N5O2/c1-23(2)15-18-34(27-11-9-8-10-12-27)31(41)39(32(35)37-34)22-25-13-14-29(33(4,5)6)28(21-25)30(40)38(7)24(3)26-16-19-36-20-17-26/h8-14,16-17,19-21,23-24H,15,18,22H2,1-7H3,(H2,35,37)/t24?,34-/m1/s1
InChIKeyMMFUXHLQAHOOSQ-PSEQAOQMSA-N
XLogP6.20
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide?
The IUPAC name of 5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide (CID 137490679) is 5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide.
What is the SMILES notation for 5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide?
The canonical SMILES for 5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide is CC(C)CC[C@]1(c2ccccc2)N=C(N)N(Cc2ccc(C(C)(C)C)c(C(=O)N(C)C(C)c3ccncc3)c2)C1=O.
What is the InChIKey of 5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide?
The InChIKey is MMFUXHLQAHOOSQ-PSEQAOQMSA-N. The full InChI is InChI=1S/C34H43N5O2/c1-23(2)15-18-34(27-11-9-8-10-12-27)31(41)39(32(35)37-34)22-25-13-14-29(33(4,5)6)28(21-25)30(40)38(7)24(3)26-16-19-36-20-17-26/h8-14,16-17,19-21,23-24H,15,18,22H2,1-7H3,(H2,35,37)/t24?,34-/m1/s1.
What are the key properties of 5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide?
5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide has a molecular weight of 553.75 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4R)-2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-tert-butyl-N-methyl-N-(1-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 137490679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).