[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

C21H30N2O7S — CID 43032786

IUPAC[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C21H30N2O7S/c1-14(2)11-16(21(27)29-4)23-18(24)12-30-20(26)15-7-5-6-8-17(15)31-13-19(25)22-9-10-28-3/h5-8,14,16H,9-13H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyBLSSSVKGIUBXIK-UHFFFAOYSA-N
MW454.55 g/mol
LogP1.40
Rot. Bonds13

About [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 43032786) has the molecular formula C21H30N2O7S and a molecular weight of 454.55 g/mol. Its IUPAC name is [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID43032786
Molecular FormulaC21H30N2O7S
Molecular Weight454.55 g/mol
Exact Mass454.18
IUPAC Name[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C21H30N2O7S/c1-14(2)11-16(21(27)29-4)23-18(24)12-30-20(26)15-7-5-6-8-17(15)31-13-19(25)22-9-10-28-3/h5-8,14,16H,9-13H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyBLSSSVKGIUBXIK-UHFFFAOYSA-N
XLogP1.40
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841113
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
2-propan-2-yloxyethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55356954
methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 3271694
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42590255
[2-(3-acetylanilino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308717
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605610
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42590250
methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(1-phenylethyl)benzamide
CID 55334460
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605607

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (CID 43032786) is [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is COCCNC(=O)CSc1ccccc1C(=O)OCC(=O)NC(CC(C)C)C(=O)OC.
What is the InChIKey of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is BLSSSVKGIUBXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7S/c1-14(2)11-16(21(27)29-4)23-18(24)12-30-20(26)15-7-5-6-8-17(15)31-13-19(25)22-9-10-28-3/h5-8,14,16H,9-13H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 454.55 g/mol, XLogP of 1.40, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 43032786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).