(6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one

C38H58N4O2 — CID 153263758

IUPAC(6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one
SMILESCCCC[C@H]1CN(Cc2ccc(CN3C(=O)[C@@](CCC4CCCCC4)(CC4CCCCC4)N=C3N)cc2)C(=O)CC2CCC21
InChIInChI=1S/C38H58N4O2/c1-2-3-14-33-27-41(35(43)23-32-19-20-34(32)33)25-30-15-17-31(18-16-30)26-42-36(44)38(40-37(42)39,24-29-12-8-5-9-13-29)22-21-28-10-6-4-7-11-28/h15-18,28-29,32-34H,2-14,19-27H2,1H3,(H2,39,40)/t32?,33-,34?,38+/m0/s1
InChIKeyWVTJCIMBRXBAKT-AIHNXIHCSA-N
MW602.91 g/mol
LogP7.98
Rot. Bonds12

About (6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one

(6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one (PubChem CID 153263758) has the molecular formula C38H58N4O2 and a molecular weight of 602.91 g/mol. Its IUPAC name is (6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one.

Molecular Properties

Compound Name(6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one
PubChem CID153263758
Molecular FormulaC38H58N4O2
Molecular Weight602.91 g/mol
Exact Mass602.46
IUPAC Name(6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one
SMILESCCCC[C@H]1CN(Cc2ccc(CN3C(=O)[C@@](CCC4CCCCC4)(CC4CCCCC4)N=C3N)cc2)C(=O)CC2CCC21
InChIInChI=1S/C38H58N4O2/c1-2-3-14-33-27-41(35(43)23-32-19-20-34(32)33)25-30-15-17-31(18-16-30)26-42-36(44)38(40-37(42)39,24-29-12-8-5-9-13-29)22-21-28-10-6-4-7-11-28/h15-18,28-29,32-34H,2-14,19-27H2,1H3,(H2,39,40)/t32?,33-,34?,38+/m0/s1
InChIKeyWVTJCIMBRXBAKT-AIHNXIHCSA-N
XLogP7.98
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.91
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one?
The IUPAC name of (6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one (CID 153263758) is (6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one.
What is the SMILES notation for (6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one?
The canonical SMILES for (6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one is CCCC[C@H]1CN(Cc2ccc(CN3C(=O)[C@@](CCC4CCCCC4)(CC4CCCCC4)N=C3N)cc2)C(=O)CC2CCC21.
What is the InChIKey of (6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one?
The InChIKey is WVTJCIMBRXBAKT-AIHNXIHCSA-N. The full InChI is InChI=1S/C38H58N4O2/c1-2-3-14-33-27-41(35(43)23-32-19-20-34(32)33)25-30-15-17-31(18-16-30)26-42-36(44)38(40-37(42)39,24-29-12-8-5-9-13-29)22-21-28-10-6-4-7-11-28/h15-18,28-29,32-34H,2-14,19-27H2,1H3,(H2,39,40)/t32?,33-,34?,38+/m0/s1.
What are the key properties of (6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one?
(6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one has a molecular weight of 602.91 g/mol, XLogP of 7.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[[4-[[(4R)-2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-6-butyl-4-azabicyclo[5.2.0]nonan-3-one is sourced from PubChem (CID 153263758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).