(2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid

C23H22N4O6 — CID 38359114

IUPAC(2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid
SMILESCC1(C)C(=O)N2c3ccccc3[C@@](O)(C[C@@H](C(=O)O)n3cnc4ccccc4c3=O)[C@H]2N1O
InChIInChI=1S/C23H22N4O6/c1-22(2)21(31)26-16-10-6-4-8-14(16)23(32,20(26)27(22)33)11-17(19(29)30)25-12-24-15-9-5-3-7-13(15)18(25)28/h3-10,12,17,20,32-33H,11H2,1-2H3,(H,29,30)/t17-,20+,23-/m0/s1
InChIKeyGVRDYBOOMKTYKH-WGGBDISSSA-N
MW450.45 g/mol
LogP1.46
Rot. Bonds4

About (2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid

(2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid (PubChem CID 38359114) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is (2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid
PubChem CID38359114
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name(2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid
SMILESCC1(C)C(=O)N2c3ccccc3[C@@](O)(C[C@@H](C(=O)O)n3cnc4ccccc4c3=O)[C@H]2N1O
InChIInChI=1S/C23H22N4O6/c1-22(2)21(31)26-16-10-6-4-8-14(16)23(32,20(26)27(22)33)11-17(19(29)30)25-12-24-15-9-5-3-7-13(15)18(25)28/h3-10,12,17,20,32-33H,11H2,1-2H3,(H,29,30)/t17-,20+,23-/m0/s1
InChIKeyGVRDYBOOMKTYKH-WGGBDISSSA-N
XLogP1.46
TPSA136.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid?
The IUPAC name of (2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid (CID 38359114) is (2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid.
What is the SMILES notation for (2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid?
The canonical SMILES for (2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid is CC1(C)C(=O)N2c3ccccc3[C@@](O)(C[C@@H](C(=O)O)n3cnc4ccccc4c3=O)[C@H]2N1O.
What is the InChIKey of (2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid?
The InChIKey is GVRDYBOOMKTYKH-WGGBDISSSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-22(2)21(31)26-16-10-6-4-8-14(16)23(32,20(26)27(22)33)11-17(19(29)30)25-12-24-15-9-5-3-7-13(15)18(25)28/h3-10,12,17,20,32-33H,11H2,1-2H3,(H,29,30)/t17-,20+,23-/m0/s1.
What are the key properties of (2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid?
(2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid has a molecular weight of 450.45 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3aR,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid is sourced from PubChem (CID 38359114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).