(3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one

C24H33N5O2 — CID 102515712

IUPAC(3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one
SMILESCC(C)n1ccnc1C(=O)C[C@@H](C)c1ccc([C@H](C)CC(=O)c2nccn2C(C)C)[nH]1
InChIInChI=1S/C24H33N5O2/c1-15(2)28-11-9-25-23(28)21(30)13-17(5)19-7-8-20(27-19)18(6)14-22(31)24-26-10-12-29(24)16(3)4/h7-12,15-18,27H,13-14H2,1-6H3/t17-,18-/m1/s1
InChIKeyNEWLBGUIHOXTQJ-QZTJIDSGSA-N
MW423.56 g/mol
LogP5.32
Rot. Bonds10

About (3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one

(3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one (PubChem CID 102515712) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one
PubChem CID102515712
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name(3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one
SMILESCC(C)n1ccnc1C(=O)C[C@@H](C)c1ccc([C@H](C)CC(=O)c2nccn2C(C)C)[nH]1
InChIInChI=1S/C24H33N5O2/c1-15(2)28-11-9-25-23(28)21(30)13-17(5)19-7-8-20(27-19)18(6)14-22(31)24-26-10-12-29(24)16(3)4/h7-12,15-18,27H,13-14H2,1-6H3/t17-,18-/m1/s1
InChIKeyNEWLBGUIHOXTQJ-QZTJIDSGSA-N
XLogP5.32
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one?
The IUPAC name of (3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one (CID 102515712) is (3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one.
What is the SMILES notation for (3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one?
The canonical SMILES for (3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one is CC(C)n1ccnc1C(=O)C[C@@H](C)c1ccc([C@H](C)CC(=O)c2nccn2C(C)C)[nH]1.
What is the InChIKey of (3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one?
The InChIKey is NEWLBGUIHOXTQJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-15(2)28-11-9-25-23(28)21(30)13-17(5)19-7-8-20(27-19)18(6)14-22(31)24-26-10-12-29(24)16(3)4/h7-12,15-18,27H,13-14H2,1-6H3/t17-,18-/m1/s1.
What are the key properties of (3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one?
(3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one has a molecular weight of 423.56 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one is sourced from PubChem (CID 102515712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).