(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide

C22H24N2O6 — CID 44581360

IUPAC(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)c1
InChIInChI=1S/C22H24N2O6/c1-29-15-8-10-19(30-2)16(13-15)18(25)9-11-20(26)24-17(21(27)22(23)28)12-14-6-4-3-5-7-14/h3-8,10,13,17H,9,11-12H2,1-2H3,(H2,23,28)(H,24,26)/t17-/m0/s1
InChIKeyLFVRPJOMCAYKBG-KRWDZBQOSA-N
MW412.44 g/mol
LogP1.45
Rot. Bonds11

About (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide

(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (PubChem CID 44581360) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
PubChem CID44581360
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)c1
InChIInChI=1S/C22H24N2O6/c1-29-15-8-10-19(30-2)16(13-15)18(25)9-11-20(26)24-17(21(27)22(23)28)12-14-6-4-3-5-7-14/h3-8,10,13,17H,9,11-12H2,1-2H3,(H2,23,28)(H,24,26)/t17-/m0/s1
InChIKeyLFVRPJOMCAYKBG-KRWDZBQOSA-N
XLogP1.45
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The IUPAC name of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (CID 44581360) is (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The canonical SMILES for (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)c1.
What is the InChIKey of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The InChIKey is LFVRPJOMCAYKBG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-29-15-8-10-19(30-2)16(13-15)18(25)9-11-20(26)24-17(21(27)22(23)28)12-14-6-4-3-5-7-14/h3-8,10,13,17H,9,11-12H2,1-2H3,(H2,23,28)(H,24,26)/t17-/m0/s1.
What are the key properties of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide has a molecular weight of 412.44 g/mol, XLogP of 1.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 44581360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).