(2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid

C30H34N4O6 — CID 68854131

IUPAC(2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid
SMILESCCOC(=O)[C@](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)(Cc1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C30H34N4O6/c1-3-40-28(38)30(27(36)37,16-21-18-32(2)25-11-7-5-9-23(21)25)17-26(35)33-14-12-22(13-15-33)34-19-20-8-4-6-10-24(20)31-29(34)39/h4-11,18,22H,3,12-17,19H2,1-2H3,(H,31,39)(H,36,37)/t30-/m0/s1
InChIKeyUOAGSBWFZDYUFV-PMERELPUSA-N
MW546.62 g/mol
LogP3.78
Rot. Bonds8

About (2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid

(2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid (PubChem CID 68854131) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is (2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid
PubChem CID68854131
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Name(2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid
SMILESCCOC(=O)[C@](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)(Cc1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C30H34N4O6/c1-3-40-28(38)30(27(36)37,16-21-18-32(2)25-11-7-5-9-23(21)25)17-26(35)33-14-12-22(13-15-33)34-19-20-8-4-6-10-24(20)31-29(34)39/h4-11,18,22H,3,12-17,19H2,1-2H3,(H,31,39)(H,36,37)/t30-/m0/s1
InChIKeyUOAGSBWFZDYUFV-PMERELPUSA-N
XLogP3.78
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid (CID 68854131) is (2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid is CCOC(=O)[C@](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)(Cc1cn(C)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid?
The InChIKey is UOAGSBWFZDYUFV-PMERELPUSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-3-40-28(38)30(27(36)37,16-21-18-32(2)25-11-7-5-9-23(21)25)17-26(35)33-14-12-22(13-15-33)34-19-20-8-4-6-10-24(20)31-29(34)39/h4-11,18,22H,3,12-17,19H2,1-2H3,(H,31,39)(H,36,37)/t30-/m0/s1.
What are the key properties of (2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid?
(2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid has a molecular weight of 546.62 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxycarbonyl-2-[(1-methylindol-3-yl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 68854131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).